#------------------------------------------------------------------------------
#$Date: 2020-12-10 05:41:09 +0200 (Thu, 10 Dec 2020) $
#$Revision: 259738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/17/7241752.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_7241752
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
'C54 H58 N4 Mn3 O24 [+ solvent = 2(C3 H7 N O),5(H2 O)]'
_chemical_formula_sum            'C60 H82 Mn3 N6 O31'
_chemical_formula_weight         1548.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 130.136(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.8910(15)
_cell_length_b                   16.3784(9)
_cell_length_c                   20.2907(12)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.81
_cell_volume                     6832.2(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.813
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             3228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7544
_exptl_transmission_factor_min   0.6688
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3755
_reflns_number_total             6036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01383h2.cif
_cod_data_source_block           complex1a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241752
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Mn1 Mn 0.2500 0.2500 0.5000 0.0270(2) Uani 1 2 d S . P . .
Mn2 Mn 0.14439(3) 0.13088(3) 0.29805(3) 0.03109(16) Uani 1 1 d . . . . .
C1 C 0.34262(16) 0.1734(2) 0.3899(2) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.33014(16) 0.1305(2) 0.3222(2) 0.0334(9) Uani 1 1 d . . . . .
H2 H 0.2901 0.1051 0.2822 0.040 Uiso 1 1 calc R U . . .
C3 C 0.37717(17) 0.1251(2) 0.3140(2) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.43766(17) 0.1595(2) 0.3746(2) 0.0396(9) Uani 1 1 d . . . . .
H4 H 0.4697 0.1541 0.3698 0.047 Uiso 1 1 calc R U . . .
C5 C 0.45003(18) 0.2021(2) 0.4422(2) 0.0448(10) Uani 1 1 d . . . . .
H5 H 0.4908 0.2254 0.4837 0.054 Uiso 1 1 calc R U . . .
C6 C 0.40214(17) 0.2105(2) 0.4492(2) 0.0366(9) Uani 1 1 d . . . . .
H6 H 0.4103 0.2411 0.4938 0.044 Uiso 1 1 calc R U . . .
C7 C 0.29080(18) 0.1797(2) 0.3986(2) 0.0335(9) Uani 1 1 d . . . . .
C8 C 0.30991(16) 0.0850(2) 0.1649(2) 0.0324(9) Uani 1 1 d . . . . .
C9 C 0.27629(18) 0.1574(2) 0.1296(2) 0.0368(9) Uani 1 1 d . . . . .
H9 H 0.2909 0.2047 0.1626 0.044 Uiso 1 1 calc R U . . .
C10 C 0.22048(18) 0.1579(2) 0.0444(2) 0.0328(9) Uani 1 1 d . . . . .
C11 C 0.19901(17) 0.0885(2) -0.0065(2) 0.0319(8) Uani 1 1 d . . . . .
H11 H 0.1617 0.0900 -0.0643 0.038 Uiso 1 1 calc R U . . .
C12 C 0.23447(17) 0.0161(2) 0.0306(2) 0.0294(8) Uani 1 1 d . . . . .
C13 C 0.28955(17) 0.0148(2) 0.1169(2) 0.0309(8) Uani 1 1 d . . . . .
H13 H 0.3127 -0.0336 0.1422 0.037 Uiso 1 1 calc R U . . .
C14 C 0.21215(18) 0.0608(2) 0.4771(2) 0.0325(9) Uani 1 1 d . . . . .
C15 C 0.17720(18) 0.2824(2) 0.0495(2) 0.0348(9) Uani 1 1 d . . . . .
C16 C 0.16238(17) 0.2557(2) 0.0997(2) 0.0352(9) Uani 1 1 d . . . . .
H16 H 0.1578 0.2002 0.1042 0.042 Uiso 1 1 calc R U . . .
C17 C 0.15445(17) 0.3112(2) 0.1431(2) 0.0327(9) Uani 1 1 d . . . . .
C18 C 0.16003(19) 0.3944(2) 0.1347(3) 0.0453(10) Uani 1 1 d . . . . .
H18 H 0.1545 0.4324 0.1636 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1738(2) 0.4201(2) 0.0833(3) 0.0527(12) Uani 1 1 d . . . . .
H19 H 0.1770 0.4756 0.0771 0.063 Uiso 1 1 calc R U . . .
C20 C 0.1829(2) 0.3643(2) 0.0408(3) 0.0474(11) Uani 1 1 d . . . . .
H20 H 0.1927 0.3820 0.0067 0.057 Uiso 1 1 calc R U . . .
C21 C 0.14258(17) 0.2813(2) 0.2028(2) 0.0337(9) Uani 1 1 d . . . . .
C22 C 0.15307(19) 0.0022(2) 0.1972(3) 0.0480(11) Uani 1 1 d . . . . .
H22 H 0.1607 0.0456 0.1752 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1877(2) -0.0871(3) 0.1381(3) 0.0774(15) Uani 1 1 d . . . . .
H23A H 0.1893 -0.0368 0.1152 0.116 Uiso 1 1 calc R U . . .
H23B H 0.1582 -0.1241 0.0916 0.116 Uiso 1 1 calc R U . . .
H23C H 0.2303 -0.1109 0.1760 0.116 Uiso 1 1 calc R U . . .
C24 C 0.1583(3) -0.1403(3) 0.2230(3) 0.0783(16) Uani 1 1 d . . . . .
H24A H 0.1900 -0.1811 0.2392 0.117 Uiso 1 1 calc R U . . .
H24B H 0.1154 -0.1628 0.1817 0.117 Uiso 1 1 calc R U . . .
H24C H 0.1646 -0.1230 0.2732 0.117 Uiso 1 1 calc R U . . .
C25 C 0.01461(19) 0.3246(3) 0.3491(2) 0.0495(11) Uani 1 1 d . . . . .
H25 H -0.0235 0.3113 0.3386 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0914(2) 0.4295(3) 0.3829(3) 0.0723(14) Uani 1 1 d . . . . .
H26A H 0.0921 0.4078 0.3396 0.108 Uiso 1 1 calc R U . . .
H26B H 0.1289 0.4107 0.4387 0.108 Uiso 1 1 calc R U . . .
H26C H 0.0918 0.4881 0.3814 0.108 Uiso 1 1 calc R U . . .
C27 C -0.0033(3) 0.4616(3) 0.3737(4) 0.110(2) Uani 1 1 d . . . . .
H27A H 0.0216 0.4772 0.4329 0.165 Uiso 1 1 calc R U . . .
H27B H -0.0438 0.4379 0.3530 0.165 Uiso 1 1 calc R U . . .
H27C H -0.0118 0.5088 0.3398 0.165 Uiso 1 1 calc R U . . .
N1 N 0.16545(15) -0.07118(19) 0.1856(2) 0.0459(8) Uani 1 1 d . . . . .
N2 N 0.03290(16) 0.4024(2) 0.3664(2) 0.0523(9) Uani 1 1 d . . . . .
O1 O 0.24357(12) 0.13147(16) 0.35300(17) 0.0509(7) Uani 1 1 d . . . . .
O2 O 0.29963(12) 0.23120(15) 0.45050(16) 0.0411(6) Uani 1 1 d . . . . .
O3 O 0.36816(11) 0.08002(16) 0.24882(15) 0.0478(7) Uani 1 1 d . . . . .
O4 O 0.18513(13) 0.22888(14) 0.00369(15) 0.0455(7) Uani 1 1 d . . . . .
O5 O 0.16152(12) 0.05817(14) 0.39949(16) 0.0421(7) Uani 1 1 d . . . . .
O6 O 0.24761(12) 0.12222(14) 0.51643(15) 0.0427(7) Uani 1 1 d . . . . .
O7 O 0.12879(14) 0.20734(16) 0.19799(16) 0.0510(7) Uani 1 1 d . . . . .
O8 O 0.14757(12) 0.33247(15) 0.25283(16) 0.0422(6) Uani 1 1 d . . . . .
O9 O 0.15241(10) 0.24667(13) 0.36412(13) 0.0302(5) Uani 1 1 d . . . . .
H9A H 0.1532 0.2888 0.3414 0.045 Uiso 1 1 d R U . . .
H9B H 0.1334 0.2582 0.3830 0.045 Uiso 1 1 d R U . . .
O10 O 0.03735(12) 0.13078(15) 0.21742(17) 0.0534(7) Uani 1 1 d . . . . .
H10A H 0.0191 0.1718 0.2154 0.080 Uiso 1 1 d R U . . .
H10B H 0.0640 0.1153 0.2673 0.080 Uiso 1 1 d R U . . .
O11 O 0.13252(13) 0.01854(15) 0.23415(18) 0.0518(7) Uani 1 1 d . . . . .
O12 O 0.04301(12) 0.26873(16) 0.34544(16) 0.0455(7) 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 0.0033 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 O6 180.0 7_556 . ?
O6 Mn1 O2 88.68(9) 7_556 . ?
O6 Mn1 O2 91.31(9) . . ?
O6 Mn1 O2 91.32(9) 7_556 7_556 ?
O6 Mn1 O2 88.69(9) . 7_556 ?
O2 Mn1 O2 180.00(6) . 7_556 ?
O6 Mn1 O9 92.21(8) 7_556 7_556 ?
O6 Mn1 O9 87.79(8) . 7_556 ?
O2 Mn1 O9 89.49(9) . 7_556 ?
O2 Mn1 O9 90.51(9) 7_556 7_556 ?
O6 Mn1 O9 87.79(8) 7_556 . ?
O6 Mn1 O9 92.21(8) . . ?
O2 Mn1 O9 90.51(9) . . ?
O2 Mn1 O9 89.49(9) 7_556 . ?
O9 Mn1 O9 180.0 7_556 . ?
O1 Mn2 O11 88.20(10) . . ?
O1 Mn2 O5 94.48(10) . . ?
O11 Mn2 O5 87.73(10) . . ?
O1 Mn2 O7 84.79(11) . . ?
O11 Mn2 O7 93.73(10) . . ?
O5 Mn2 O7 178.34(10) . . ?
O1 Mn2 O10 169.19(10) . . ?
O11 Mn2 O10 86.38(10) . . ?
O5 Mn2 O10 94.65(10) . . ?
O7 Mn2 O10 86.23(10) . . ?
O1 Mn2 O9 94.45(9) . . ?
O11 Mn2 O9 177.14(9) . . ?
O5 Mn2 O9 90.99(9) . . ?
O7 Mn2 O9 87.58(9) . . ?
O10 Mn2 O9 91.18(8) . . ?
O1 Mn2 H10B 168.6 . . ?
O11 Mn2 H10B 89.5 . . ?
O5 Mn2 H10B 74.3 . . ?
O7 Mn2 H10B 106.5 . . ?
O10 Mn2 H10B 20.8 . . ?
O9 Mn2 H10B 87.7 . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 119.9(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 O3 122.5(3) . . ?
C4 C3 O3 116.6(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O2 C7 O1 126.8(3) . . ?
O2 C7 C1 117.1(3) . . ?
O1 C7 C1 116.1(3) . . ?
C13 C8 C9 121.6(3) . . ?
C13 C8 O3 116.2(3) . . ?
C9 C8 O3 122.1(3) . . ?
C10 C9 C8 118.4(3) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 O4 121.8(3) . . ?
C9 C10 C11 121.6(3) . . ?
O4 C10 C11 116.6(3) . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 C14 120.0(3) . 6 ?
C11 C12 C14 120.1(3) . 6 ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O5 C14 O6 126.2(3) . . ?
O5 C14 C12 118.7(3) . 6_556 ?
O6 C14 C12 115.1(3) . 6_556 ?
C20 C15 C16 120.7(3) . . ?
C20 C15 O4 116.8(3) . . ?
C16 C15 O4 122.4(3) . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 C21 119.7(3) . . ?
C18 C17 C21 120.5(3) . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
O8 C21 O7 125.5(3) . . ?
O8 C21 C17 117.5(3) . . ?
O7 C21 C17 117.0(3) . . ?
O11 C22 N1 125.7(4) . . ?
O11 C22 H22 117.1 . . ?
N1 C22 H22 117.1 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C25 N2 126.4(4) . . ?
O12 C25 H25 116.8 . . ?
N2 C25 H25 116.8 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 N1 C24 119.4(4) . . ?
C22 N1 C23 123.2(4) . . ?
C24 N1 C23 117.5(3) . . ?
C25 N2 C27 120.7(4) . . ?
C25 N2 C26 121.1(4) . . ?
C27 N2 C26 118.1(4) . . ?
C7 O1 Mn2 136.0(2) . . ?
C7 O2 Mn1 130.9(2) . . ?
C8 O3 C3 120.2(3) . . ?
C10 O4 C15 118.2(3) . . ?
C14 O5 Mn2 124.9(2) . . ?
C14 O6 Mn1 140.9(2) . . ?
C21 O7 Mn2 127.8(2) . . ?
Mn2 O9 Mn1 109.58(9) . . ?
Mn2 O9 H9A 113.2 . . ?
Mn1 O9 H9A 103.2 . . ?
Mn2 O9 H9B 127.8 . . ?
Mn1 O9 H9B 90.4 . . ?
H9A O9 H9B 107.9 . . ?
Mn2 O10 H10A 119.4 . . ?
Mn2 O10 H10B 53.0 . . ?
H10A O10 H10B 109.7 . . ?
C22 O11 Mn2 127.7(3) . . ?
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 2.127(2) 7_556 ?
Mn1 O6 2.127(2) . ?
Mn1 O2 2.148(2) . ?
Mn1 O2 2.148(2) 7_556 ?
Mn1 O9 2.272(2) 7_556 ?
Mn1 O9 2.272(2) . ?
Mn2 O1 2.127(3) . ?
Mn2 O11 2.153(3) . ?
Mn2 O5 2.155(2) . ?
Mn2 O7 2.184(2) . ?
Mn2 O10 2.212(2) . ?
Mn2 O9 2.251(2) . ?
Mn2 H10B 1.8396 . ?
C1 C6 1.377(5) . ?
C1 C2 1.377(4) . ?
C1 C7 1.517(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 O3 1.392(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.247(4) . ?
C7 O1 1.256(4) . ?
C8 C13 1.372(4) . ?
C8 C9 1.379(5) . ?
C8 O3 1.386(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 O4 1.388(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.398(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 C14 1.512(5) 6 ?
C13 H13 0.9300 . ?
C14 O5 1.254(4) . ?
C14 O6 1.255(4) . ?
C14 C12 1.512(5) 6_556 ?
C15 C20 1.376(5) . ?
C15 C16 1.383(4) . ?
C15 O4 1.390(4) . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 C21 1.519(5) . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O8 1.256(4) . ?
C21 O7 1.252(4) . ?
C22 O11 1.213(4) . ?
C22 N1 1.308(5) . ?
C22 H22 0.9300 . ?
C23 N1 1.449(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N1 1.444(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O12 1.224(5) . ?
C25 N2 1.329(5) . ?
C25 H25 0.9300 . ?
C26 N2 1.450(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N2 1.446(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O9 H9A 0.8382 . ?
O9 H9B 0.8341 . ?
O10 H10A 0.8179 . ?
O10 H10B 0.8163 . ?
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 -0.3(5) . . . . ?
C7 C1 C2 C3 179.7(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C3 O3 177.6(3) . . . . ?
C2 C3 C4 C5 -2.2(6) . . . . ?
O3 C3 C4 C5 -177.6(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C2 C1 C6 C5 -2.2(5) . . . . ?
C7 C1 C6 C5 177.8(3) . . . . ?
C4 C5 C6 C1 2.5(6) . . . . ?
C6 C1 C7 O2 13.1(5) . . . . ?
C2 C1 C7 O2 -166.9(3) . . . . ?
C6 C1 C7 O1 -166.2(3) . . . . ?
C2 C1 C7 O1 13.8(5) . . . . ?
C13 C8 C9 C10 1.0(5) . . . . ?
O3 C8 C9 C10 176.7(3) . . . . ?
C8 C9 C10 O4 -178.1(3) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
O4 C10 C11 C12 177.5(3) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C10 C11 C12 C14 179.6(3) . . . 6 ?
C9 C8 C13 C12 0.8(5) . . . . ?
O3 C8 C13 C12 -175.1(3) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C14 C12 C13 C8 179.4(3) 6 . . . ?
C20 C15 C16 C17 -1.4(6) . . . . ?
O4 C15 C16 C17 -179.4(3) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C15 C16 C17 C21 -176.0(3) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C21 C17 C18 C19 177.0(4) . . . . ?
C17 C18 C19 C20 -0.8(6) . . . . ?
C18 C19 C20 C15 0.8(6) . . . . ?
C16 C15 C20 C19 0.3(6) . . . . ?
O4 C15 C20 C19 178.4(4) . . . . ?
C16 C17 C21 O8 167.2(3) . . . . ?
C18 C17 C21 O8 -10.2(5) . . . . ?
C16 C17 C21 O7 -12.7(5) . . . . ?
C18 C17 C21 O7 170.0(3) . . . . ?
O11 C22 N1 C24 -3.8(6) . . . . ?
O11 C22 N1 C23 177.6(4) . . . . ?
O12 C25 N2 C27 -176.4(4) . . . . ?
O12 C25 N2 C26 0.5(6) . . . . ?
O2 C7 O1 Mn2 27.3(6) . . . . ?
C1 C7 O1 Mn2 -153.4(2) . . . . ?
O1 C7 O2 Mn1 10.3(6) . . . . ?
C1 C7 O2 Mn1 -169.0(2) . . . . ?
C13 C8 O3 C3 -145.8(3) . . . . ?
C9 C8 O3 C3 38.2(5) . . . . ?
C2 C3 O3 C8 44.2(5) . . . . ?
C4 C3 O3 C8 -140.5(3) . . . . ?
C9 C10 O4 C15 -40.3(5) . . . . ?
C11 C10 O4 C15 143.5(3) . . . . ?
C20 C15 O4 C10 138.7(4) . . . . ?
C16 C15 O4 C10 -43.2(5) . . . . ?
O6 C14 O5 Mn2 31.2(5) . . . . ?
C12 C14 O5 Mn2 -148.4(2) 6_556 . . . ?
O5 C14 O6 Mn1 8.5(6) . . . . ?
C12 C14 O6 Mn1 -171.9(2) 6_556 . . . ?
O8 C21 O7 Mn2 -25.4(5) . . . . ?
C17 C21 O7 Mn2 154.4(2) . . . . ?
N1 C22 O11 Mn2 154.6(3) . . . . ?
