#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:53:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179768 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006464.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_7006464
loop_
_publ_author_name
'Ghosh, Ananta Kumar'
'Ghoshal, Debajyoti'
'Zangrando, Ennio'
'Ribas, Joan'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 Structural diversity in manganese squarate frameworks using N,N-donor
 chelating/bridging ligands: syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1554
_journal_page_last               1563
_journal_paper_doi               10.1039/b510999j
_journal_year                    2006
_chemical_formula_moiety         'C28 H18 Mn N4 O5, 4(H2 O)'
_chemical_formula_sum            'C28 H26 Mn N4 O9'
_chemical_formula_weight         617.47
_chemical_name_common
;catena-(aquo-bis(1,10-phenanthroline)-manganese(ii)-squarate)
tetrahydrate
;
_chemical_name_systematic
;
catena-[aquo-bis(1,10-phenanthroline)-manganese(II)-squarate]
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.59(2)
_cell_angle_beta                 101.83(2)
_cell_angle_gamma                110.98(2)
_cell_formula_units_Z            2
_cell_length_a                   10.017(3)
_cell_length_b                   11.446(4)
_cell_length_c                   13.400(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1392.2(8)
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14209
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.536
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0088(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                3791
_reflns_number_total             6349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510999j.txt
_cod_data_source_block           ind356
_cod_database_code               7006464
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.97081(4) 0.74219(3) 0.72179(3) 0.04493(13) Uani 1 1 d . . .
N1 N 1.04770(19) 0.93343(18) 0.66830(14) 0.0453(4) Uani 1 1 d . . .
N2 N 0.7709(2) 0.79789(19) 0.68463(16) 0.0513(5) Uani 1 1 d . . .
N3 N 1.0288(2) 0.81314(19) 0.89216(15) 0.0497(5) Uani 1 1 d . . .
N4 N 0.8555(2) 0.57585(19) 0.79701(16) 0.0534(5) Uani 1 1 d . . .
C1 C 1.1833(3) 0.9985(2) 0.65926(19) 0.0549(6) Uani 1 1 d . . .
H1 H 1.2548 0.9642 0.6771 0.066 Uiso 1 1 calc R . .
C2 C 1.2229(3) 1.1166(3) 0.6240(2) 0.0660(8) Uani 1 1 d . . .
H2 H 1.3185 1.1586 0.6174 0.079 Uiso 1 1 calc R . .
C3 C 1.1206(3) 1.1694(3) 0.5994(2) 0.0663(8) Uani 1 1 d . . .
H3 H 1.1456 1.2478 0.5757 0.080 Uiso 1 1 calc R . .
C4 C 0.9771(3) 1.1050(2) 0.61001(19) 0.0565(6) Uani 1 1 d . . .
C5 C 0.9451(2) 0.9859(2) 0.64374(17) 0.0459(5) Uani 1 1 d . . .
C6 C 0.7978(3) 0.9145(2) 0.65383(18) 0.0490(6) Uani 1 1 d . . .
C7 C 0.6900(3) 0.9668(3) 0.6326(2) 0.0628(7) Uani 1 1 d . . .
C8 C 0.5494(3) 0.8939(4) 0.6456(3) 0.0878(10) Uani 1 1 d . . .
H8 H 0.4745 0.9250 0.6335 0.105 Uiso 1 1 calc R . .
C9 C 0.5239(3) 0.7779(4) 0.6759(3) 0.0938(11) Uani 1 1 d . . .
H9 H 0.4311 0.7292 0.6841 0.113 Uiso 1 1 calc R . .
C10 C 0.6366(3) 0.7320(3) 0.6946(2) 0.0701(8) Uani 1 1 d . . .
H10 H 0.6169 0.6521 0.7149 0.084 Uiso 1 1 calc R . .
C11 C 1.1168(3) 0.9278(3) 0.9393(2) 0.0605(7) Uani 1 1 d . . .
H11 H 1.1556 0.9898 0.8993 0.073 Uiso 1 1 calc R . .
C12 C 1.1540(3) 0.9598(3) 1.0460(2) 0.0724(8) Uani 1 1 d . . .
H12 H 1.2163 1.0410 1.0762 0.087 Uiso 1 1 calc R . .
C13 C 1.0965(3) 0.8689(3) 1.1046(2) 0.0766(9) Uani 1 1 d . . .
H13 H 1.1207 0.8883 1.1757 0.092 Uiso 1 1 calc R . .
C14 C 1.0018(3) 0.7469(3) 1.0593(2) 0.0635(7) Uani 1 1 d . . .
C15 C 0.9726(3) 0.7227(2) 0.95157(19) 0.0514(6) Uani 1 1 d . . .
C16 C 0.8793(2) 0.5977(2) 0.90087(19) 0.0513(6) Uani 1 1 d . . .
C17 C 0.8167(3) 0.5020(3) 0.9595(2) 0.0628(7) Uani 1 1 d . . .
C18 C 0.7263(3) 0.3828(3) 0.9067(3) 0.0750(9) Uani 1 1 d . . .
H18 H 0.6823 0.3177 0.9425 0.090 Uiso 1 1 calc R . .
C19 C 0.7030(3) 0.3622(3) 0.8036(3) 0.0756(9) Uani 1 1 d . . .
H19 H 0.6436 0.2829 0.7680 0.091 Uiso 1 1 calc R . .
C20 C 0.7684(3) 0.4607(2) 0.7511(2) 0.0658(7) Uani 1 1 d . . .
H20 H 0.7503 0.4451 0.6799 0.079 Uiso 1 1 calc R . .
C21 C 0.8630(4) 1.1539(3) 0.5882(2) 0.0736(8) Uani 1 1 d . . .
H21 H 0.8834 1.2327 0.5657 0.088 Uiso 1 1 calc R . .
C22 C 0.7269(4) 1.0888(3) 0.5996(2) 0.0774(9) Uani 1 1 d . . .
H22 H 0.6555 1.1239 0.5858 0.093 Uiso 1 1 calc R . .
C23 C 0.9366(4) 0.6463(4) 1.1163(2) 0.0780(9) Uani 1 1 d . . .
H23 H 0.9557 0.6619 1.1876 0.094 Uiso 1 1 calc R . .
C24 C 0.8492(4) 0.5312(3) 1.0684(3) 0.0763(9) Uani 1 1 d . . .
H24 H 0.8084 0.4683 1.1071 0.092 Uiso 1 1 calc R . .
C25 C 0.9592(2) 0.5584(2) 0.53417(17) 0.0425(5) Uani 1 1 d . . .
C26 C 0.9307(3) 0.4965(2) 0.43009(18) 0.0489(6) Uani 1 1 d . . .
C27 C 0.4524(2) 0.9106(2) 0.96105(19) 0.0488(6) Uani 1 1 d . . .
C28 C 0.4776(2) 1.0363(2) 0.93158(19) 0.0502(6) Uani 1 1 d . . .
O1 O 0.90764(17) 0.62867(15) 0.57431(12) 0.0516(4) Uani 1 1 d . . .
O2 O 0.8482(2) 0.49229(18) 0.34489(14) 0.0700(5) Uani 1 1 d . . .
O3 O 0.39385(19) 0.79963(16) 0.91347(14) 0.0641(5) Uani 1 1 d . . .
O4 O 0.4507(2) 1.07893(17) 0.84872(14) 0.0681(5) Uani 1 1 d . . .
O1W O 1.18641(18) 0.73482(17) 0.74231(14) 0.0577(5) Uani 1 1 d D . .
H1A H 1.187(3) 0.6630(19) 0.722(2) 0.086 Uiso 1 1 d D . .
H1B H 1.255(3) 0.763(2) 0.7972(17) 0.086 Uiso 1 1 d D . .
O2W O 0.5745(3) 0.6610(3) 0.9228(2) 0.1124(9) Uani 1 1 d D . .
H2A H 0.533(5) 0.584(2) 0.933(4) 0.169 Uiso 1 1 d D . .
H2B H 0.505(4) 0.690(4) 0.918(4) 0.169 Uiso 1 1 d D . .
O3W O 0.3234(3) 0.2557(3) 0.86243(19) 0.0933(7) Uani 1 1 d D . .
H3A H 0.371(4) 0.207(3) 0.857(3) 0.140 Uiso 1 1 d D . .
H3B H 0.350(4) 0.284(4) 0.9269(16) 0.140 Uiso 1 1 d D . .
O4W O 0.3991(2) 0.4532(2) 0.7479(2) 0.0853(7) Uani 1 1 d D . .
H4A H 0.372(4) 0.390(3) 0.780(3) 0.128 Uiso 1 1 d D . .
H4B H 0.324(3) 0.471(3) 0.727(3) 0.128 Uiso 1 1 d D . .
O5W O 0.4142(15) 0.4243(14) 0.5402(12) 0.105(5) Uani 0.38(3) 1 d P . .
O6W O 0.4766(17) 0.3682(15) 0.5683(6) 0.153(7) Uani 0.62(3) 1 d P . .
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
O1W Mn O1 88.72(7) . . ?
O1W Mn N4 101.59(8) . . ?
O1 Mn N4 92.41(8) . . ?
O1W Mn N1 91.70(7) . . ?
O1 Mn N1 98.15(7) . . ?
N4 Mn N1 163.22(7) . . ?
O1W Mn N3 88.14(7) . . ?
O1 Mn N3 165.25(7) . . ?
N4 Mn N3 74.14(8) . . ?
N1 Mn N3 96.35(8) . . ?
O1W Mn N2 165.15(8) . . ?
O1 Mn N2 92.47(7) . . ?
N4 Mn N2 93.15(8) . . ?
N1 Mn N2 73.48(7) . . ?
N3 Mn N2 94.26(7) . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Mn 125.82(17) . . ?
C5 N1 Mn 116.25(15) . . ?
C10 N2 C6 118.1(2) . . ?
C10 N2 Mn 126.83(19) . . ?
C6 N2 Mn 114.97(15) . . ?
C11 N3 C15 117.9(2) . . ?
C11 N3 Mn 127.64(18) . . ?
C15 N3 Mn 114.29(16) . . ?
C20 N4 C16 117.6(2) . . ?
C20 N4 Mn 127.11(19) . . ?
C16 N4 Mn 115.31(16) . . ?
N1 C1 C2 122.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 119.5(3) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C21 123.6(3) . . ?
C5 C4 C21 118.8(3) . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 C6 117.6(2) . . ?
C4 C5 C6 119.7(2) . . ?
N2 C6 C7 122.9(2) . . ?
N2 C6 C5 117.7(2) . . ?
C7 C6 C5 119.4(2) . . ?
C6 C7 C8 116.9(3) . . ?
C6 C7 C22 119.3(3) . . ?
C8 C7 C22 123.8(3) . . ?
C9 C8 C7 119.7(3) . . ?
C8 C9 C10 120.0(3) . . ?
N2 C10 C9 122.4(3) . . ?
N3 C11 C12 123.3(3) . . ?
C13 C12 C11 118.3(3) . . ?
C12 C13 C14 121.0(3) . . ?
C13 C14 C15 116.7(3) . . ?
C13 C14 C23 124.0(3) . . ?
C15 C14 C23 119.3(3) . . ?
N3 C15 C14 122.8(2) . . ?
N3 C15 C16 118.1(2) . . ?
C14 C15 C16 119.2(2) . . ?
N4 C16 C17 122.1(2) . . ?
N4 C16 C15 118.1(2) . . ?
C17 C16 C15 119.8(2) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C24 123.5(3) . . ?
C16 C17 C24 118.9(3) . . ?
C19 C18 C17 119.9(3) . . ?
C18 C19 C20 119.4(3) . . ?
N4 C20 C19 123.5(3) . . ?
C22 C21 C4 121.6(3) . . ?
C21 C22 C7 121.1(3) . . ?
C24 C23 C14 121.0(3) . . ?
C23 C24 C17 121.8(3) . . ?
O1 C25 C26 133.9(2) . . ?
O1 C25 C26 136.1(2) . 2_766 ?
C26 C25 C26 90.06(19) . 2_766 ?
O2 C26 C25 135.5(2) . . ?
O2 C26 C25 134.5(2) . 2_766 ?
C25 C26 C25 89.94(19) . 2_766 ?
O3 C27 C28 134.9(2) . . ?
O3 C27 C28 134.2(2) . 2_677 ?
C28 C27 C28 90.9(2) . 2_677 ?
O4 C28 C27 134.8(2) . . ?
O4 C28 C27 136.0(2) . 2_677 ?
C27 C28 C27 89.1(2) . 2_677 ?
C25 O1 Mn 133.80(15) . . ?
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
Mn O1W 2.1531(18) . ?
Mn O1 2.1589(18) . ?
Mn N4 2.247(2) . ?
Mn N1 2.249(2) . ?
Mn N3 2.272(2) . ?
Mn N2 2.280(2) . ?
N1 C1 1.329(3) . ?
N1 C5 1.360(3) . ?
N2 C10 1.324(3) . ?
N2 C6 1.365(3) . ?
N3 C11 1.329(3) . ?
N3 C15 1.365(3) . ?
N4 C20 1.327(3) . ?
N4 C16 1.359(3) . ?
C1 C2 1.398(4) . ?
C2 C3 1.360(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.402(3) . ?
C4 C21 1.429(4) . ?
C5 C6 1.446(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.408(4) . ?
C7 C22 1.426(4) . ?
C8 C9 1.356(5) . ?
C9 C10 1.391(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.364(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.406(4) . ?
C14 C23 1.443(4) . ?
C15 C16 1.441(3) . ?
C16 C17 1.414(4) . ?
C17 C18 1.396(4) . ?
C17 C24 1.425(4) . ?
C18 C19 1.348(4) . ?
C19 C20 1.388(4) . ?
C21 C22 1.344(4) . ?
C23 C24 1.335(4) . ?
C25 O1 1.255(3) . ?
C25 C26 1.460(3) . ?
C25 C26 1.466(3) 2_766 ?
C26 O2 1.252(3) . ?
C26 C25 1.466(3) 2_766 ?
C27 O3 1.266(3) . ?
C27 C28 1.457(3) . ?
C27 C28 1.461(3) 2_677 ?
C28 O4 1.251(3) . ?
C28 C27 1.461(3) 2_677 ?
O5W O6W 1.076(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O2 0.858(16) 1.834(16) 2.675(3) 167(3) 2_766
O1W H1B O3 0.856(16) 1.779(17) 2.630(2) 172(3) 1_655
O2W H2A O4W 0.855(18) 2.65(5) 3.008(4) 106(4) .
O2W H2B O3 0.859(18) 1.955(19) 2.791(3) 164(4) .
O3W H3A O4 0.867(18) 1.909(19) 2.769(3) 171(4) 1_545
O3W H3B O2W 0.860(18) 1.987(19) 2.844(4) 174(4) 2_667
O4W H4A O3W 0.841(17) 1.918(18) 2.757(4) 175(4) .
O4W H4B O2 0.845(17) 1.988(18) 2.826(3) 171(4) 2_666
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
O1W Mn N1 C1 0.04(19) . . . . ?
O1 Mn N1 C1 -88.90(19) . . . . ?
N4 Mn N1 C1 142.7(2) . . . . ?
N3 Mn N1 C1 88.35(19) . . . . ?
N2 Mn N1 C1 -179.1(2) . . . . ?
O1W Mn N1 C5 -179.67(16) . . . . ?
O1 Mn N1 C5 91.38(16) . . . . ?
N4 Mn N1 C5 -37.1(3) . . . . ?
N3 Mn N1 C5 -91.36(16) . . . . ?
N2 Mn N1 C5 1.21(15) . . . . ?
O1W Mn N2 C10 177.9(3) . . . . ?
O1 Mn N2 C10 83.5(2) . . . . ?
N4 Mn N2 C10 -9.0(2) . . . . ?
N1 Mn N2 C10 -178.7(2) . . . . ?
N3 Mn N2 C10 -83.3(2) . . . . ?
O1W Mn N2 C6 -5.6(4) . . . . ?
O1 Mn N2 C6 -99.87(17) . . . . ?
N4 Mn N2 C6 167.58(17) . . . . ?
N1 Mn N2 C6 -2.10(16) . . . . ?
N3 Mn N2 C6 93.27(17) . . . . ?
O1W Mn N3 C11 75.2(2) . . . . ?
O1 Mn N3 C11 153.0(2) . . . . ?
N4 Mn N3 C11 177.8(2) . . . . ?
N1 Mn N3 C11 -16.3(2) . . . . ?
N2 Mn N3 C11 -90.1(2) . . . . ?
O1W Mn N3 C15 -100.14(17) . . . . ?
O1 Mn N3 C15 -22.4(3) . . . . ?
N4 Mn N3 C15 2.47(16) . . . . ?
N1 Mn N3 C15 168.36(16) . . . . ?
N2 Mn N3 C15 94.54(17) . . . . ?
O1W Mn N4 C20 -96.9(2) . . . . ?
O1 Mn N4 C20 -7.7(2) . . . . ?
N1 Mn N4 C20 121.4(3) . . . . ?
N3 Mn N4 C20 178.4(2) . . . . ?
N2 Mn N4 C20 84.9(2) . . . . ?
O1W Mn N4 C16 83.05(17) . . . . ?
O1 Mn N4 C16 172.24(16) . . . . ?
N1 Mn N4 C16 -58.7(3) . . . . ?
N3 Mn N4 C16 -1.62(15) . . . . ?
N2 Mn N4 C16 -95.16(17) . . . . ?
C5 N1 C1 C2 -1.2(4) . . . . ?
Mn N1 C1 C2 179.08(18) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -1.5(4) . . . . ?
C2 C3 C4 C21 178.6(3) . . . . ?
C1 N1 C5 C4 -0.2(3) . . . . ?
Mn N1 C5 C4 179.52(18) . . . . ?
C1 N1 C5 C6 -180.0(2) . . . . ?
Mn N1 C5 C6 -0.2(3) . . . . ?
C3 C4 C5 N1 1.5(4) . . . . ?
C21 C4 C5 N1 -178.5(2) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C21 C4 C5 C6 1.2(4) . . . . ?
C10 N2 C6 C7 0.0(4) . . . . ?
Mn N2 C6 C7 -176.89(19) . . . . ?
C10 N2 C6 C5 179.7(2) . . . . ?
Mn N2 C6 C5 2.8(3) . . . . ?
N1 C5 C6 N2 -1.7(3) . . . . ?
C4 C5 C6 N2 178.5(2) . . . . ?
N1 C5 C6 C7 177.9(2) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
N2 C6 C7 C8 0.8(4) . . . . ?
C5 C6 C7 C8 -178.8(2) . . . . ?
N2 C6 C7 C22 -179.3(2) . . . . ?
C5 C6 C7 C22 1.1(4) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C22 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C6 N2 C10 C9 -0.6(4) . . . . ?
Mn N2 C10 C9 175.8(2) . . . . ?
C8 C9 C10 N2 0.4(5) . . . . ?
C15 N3 C11 C12 -0.1(4) . . . . ?
Mn N3 C11 C12 -175.26(19) . . . . ?
N3 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C12 C13 C14 C23 -179.8(3) . . . . ?
C11 N3 C15 C14 1.3(4) . . . . ?
Mn N3 C15 C14 177.08(18) . . . . ?
C11 N3 C15 C16 -178.9(2) . . . . ?
Mn N3 C15 C16 -3.1(3) . . . . ?
C13 C14 C15 N3 -2.0(4) . . . . ?
C23 C14 C15 N3 179.3(2) . . . . ?
C13 C14 C15 C16 178.1(2) . . . . ?
C23 C14 C15 C16 -0.6(4) . . . . ?
C20 N4 C16 C17 1.1(4) . . . . ?
Mn N4 C16 C17 -178.83(18) . . . . ?
C20 N4 C16 C15 -179.4(2) . . . . ?
Mn N4 C16 C15 0.6(3) . . . . ?
N3 C15 C16 N4 1.7(3) . . . . ?
C14 C15 C16 N4 -178.5(2) . . . . ?
N3 C15 C16 C17 -178.8(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
N4 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C17 C18 179.5(2) . . . . ?
N4 C16 C17 C24 178.6(2) . . . . ?
C15 C16 C17 C24 -0.8(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C24 C17 C18 C19 -178.9(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C16 N4 C20 C19 -0.9(4) . . . . ?
Mn N4 C20 C19 179.0(2) . . . . ?
C18 C19 C20 N4 0.7(5) . . . . ?
C3 C4 C21 C22 -179.9(3) . . . . ?
C5 C4 C21 C22 0.2(4) . . . . ?
C4 C21 C22 C7 -1.0(5) . . . . ?
C6 C7 C22 C21 0.3(5) . . . . ?
C8 C7 C22 C21 -179.8(3) . . . . ?
C13 C14 C23 C24 -178.7(3) . . . . ?
C15 C14 C23 C24 -0.1(4) . . . . ?
C14 C23 C24 C17 0.2(5) . . . . ?
C18 C17 C24 C23 179.8(3) . . . . ?
C16 C17 C24 C23 0.2(4) . . . . ?
O1 C25 C26 O2 1.1(5) . . . . ?
C26 C25 C26 O2 -179.4(4) 2_766 . . . ?
O1 C25 C26 C25 -179.5(3) . . . 2_766 ?
C26 C25 C26 C25 0.0 2_766 . . 2_766 ?
O3 C27 C28 O4 -0.4(5) . . . . ?
C28 C27 C28 O4 179.5(4) 2_677 . . . ?
O3 C27 C28 C27 -180.0(4) . . . 2_677 ?
C28 C27 C28 C27 0.0 2_677 . . 2_677 ?
C26 C25 O1 Mn -169.15(18) . . . . ?
C26 C25 O1 Mn 11.5(4) 2_766 . . . ?
O1W Mn O1 C25 18.6(2) . . . . ?
N4 Mn O1 C25 -82.9(2) . . . . ?
N1 Mn O1 C25 110.2(2) . . . . ?
N3 Mn O1 C25 -59.1(4) . . . . ?
N2 Mn O1 C25 -176.2(2) . . . . ?
