#------------------------------------------------------------------------------
#$Date: 2017-03-29 17:39:38 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/20/2222075.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_2222075
loop_
_publ_author_name
'Jia, Jia'
'Feng, Wen'
'Zhao, Hong-Kun'
'Yang, En-Cui'
_publ_section_title
;catena-Poly[[[bis(1,10-phenanthroline-κ²N,N')manganese(II)]-μ-9,10-dioxoanthracene-1,5-disulfonato-κ²O¹:O⁵]
 tetrahydrate]
;
_journal_coeditor_code           IM2118
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m695
_journal_page_last               m696
_journal_paper_doi               10.1107/S1600536809019503
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C14 H6 O8 S2) (C12 H8 N2)2] , 4H2 O'
_chemical_formula_moiety         'C38 H22 Mn N4 O8 S2 , 4H2 O'
_chemical_formula_sum            'C38 H30 Mn N4 O12 S2'
_chemical_formula_weight         853.74
_chemical_name_systematic
;
catena-Poly[[[bis(1,10-phenanthroline-
κ²N,N')manganese(II)]-μ-9,10-dioxoanthracene-1,5-
disulfonato-κ²O¹:O⁵] 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           SHELXL97
_cell_angle_alpha                105.9620(10)
_cell_angle_beta                 103.0500(10)
_cell_angle_gamma                93.1200(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8882(9)
_cell_length_b                   9.5780(10)
_cell_length_c                   11.0160(10)
_cell_measurement_reflns_used    3691
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.23
_cell_volume                     871.54(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
1999)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4767
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0505P)²+0.3551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                2751
_reflns_number_total             3042
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2118.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_cell_volume        871.5(2)
_cod_database_code               2222075
_cod_database_fobs_code          2222075
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.5000 0.5000 0.5000 0.02553(13) Uani d S 1 . .
S S1 0.34382(5) 0.24029(5) 0.21379(4) 0.03110(14) Uani d . 1 . .
O O1 0.34939(15) 0.38120(14) 0.30894(12) 0.0344(3) Uani d . 1 . .
O O2 0.19137(17) 0.18841(18) 0.12816(15) 0.0506(4) Uani d . 1 . .
O O3 0.40672(19) 0.13426(17) 0.27693(17) 0.0532(4) Uani d . 1 . .
O O4 0.2494(2) 0.4691(2) 0.0881(2) 0.0710(6) Uani d . 1 . .
N N1 0.59998(18) 0.65125(17) 0.40181(15) 0.0323(3) Uani d . 1 . .
N N2 0.71074(17) 0.40323(16) 0.44201(15) 0.0294(3) Uani d . 1 . .
C C1 0.3690(2) 0.4857(2) 0.05604(19) 0.0388(5) Uani d . 1 . .
C C2 0.4839(2) 0.3789(2) 0.05903(17) 0.0307(4) Uani d . 1 . .
C C3 0.4760(2) 0.2649(2) 0.11671(17) 0.0306(4) Uani d . 1 . .
C C4 0.5807(2) 0.1633(2) 0.1047(2) 0.0389(5) Uani d . 1 . .
H H4 0.5756 0.0884 0.1429 0.047 Uiso calc R 1 . .
C C5 0.6932(3) 0.1712(2) 0.0368(2) 0.0448(5) Uani d . 1 . .
H H5 0.7597 0.0995 0.0264 0.054 Uiso calc R 1 . .
C C6 0.7061(2) 0.2844(2) -0.0148(2) 0.0425(5) Uani d . 1 . .
H H6 0.7838 0.2916 -0.0576 0.051 Uiso calc R 1 . .
C C7 0.6032(2) 0.3891(2) -0.00353(18) 0.0338(4) Uani d . 1 . .
C C8 0.7230(2) 0.60542(19) 0.35365(17) 0.0284(4) Uani d . 1 . .
C C9 0.5491(3) 0.7727(2) 0.3818(2) 0.0454(5) Uani d . 1 . .
H H9 0.4652 0.8050 0.4142 0.055 Uiso calc R 1 . .
C C10 0.6133(3) 0.8547(2) 0.3155(2) 0.0486(5) Uani d . 1 . .
H H10 0.5727 0.9391 0.3041 0.058 Uiso calc R 1 . .
C C11 0.7358(3) 0.8100(2) 0.2677(2) 0.0448(5) Uani d . 1 . .
H H11 0.7806 0.8639 0.2235 0.054 Uiso calc R 1 . .
C C12 0.7950(2) 0.6821(2) 0.28506(19) 0.0351(4) Uani d . 1 . .
C C13 0.9234(2) 0.6277(2) 0.2369(2) 0.0436(5) Uani d . 1 . .
H H13 0.9702 0.6779 0.1911 0.052 Uiso calc R 1 . .
C C14 0.9780(2) 0.5056(2) 0.2565(2) 0.0435(5) Uani d . 1 . .
H H14 1.0616 0.4724 0.2239 0.052 Uiso calc R 1 . .
C C15 0.9090(2) 0.4258(2) 0.32685(19) 0.0345(4) Uani d . 1 . .
C C16 0.9640(2) 0.2989(2) 0.3505(2) 0.0419(5) Uani d . 1 . .
H H16 1.0480 0.2634 0.3200 0.050 Uiso calc R 1 . .
C C17 0.8938(2) 0.2278(2) 0.4183(2) 0.0431(5) Uani d . 1 . .
H H17 0.9290 0.1436 0.4348 0.052 Uiso calc R 1 . .
C C18 0.7684(2) 0.2839(2) 0.4623(2) 0.0383(5) Uani d . 1 . .
H H18 0.7217 0.2349 0.5090 0.046 Uiso calc R 1 . .
C C19 0.7815(2) 0.47471(19) 0.37489(17) 0.0281(4) Uani d . 1 . .
O O5W 0.9995(2) 0.9273(2) 0.12804(18) 0.0708(5) Uani d . 1 . .
H H5A 0.9520 0.8694 0.0539 0.106 Uiso d R 1 . .
H H5B 1.0469 1.0073 0.1289 0.106 Uiso d R 1 . .
O O6W 0.7867(3) 0.0448(3) 0.6265(2) 0.0998(8) Uani d . 1 . .
H H6A 0.8658 0.0844 0.6892 0.150 Uiso d R 1 . .
H H6B 0.7305 -0.0255 0.6340 0.150 Uiso d R 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'
S S 0.1246 0.1234 '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
O1 Mn1 O1 2_666 . 180.0 .
O1 Mn1 N2 2_666 . 88.86(5) .
O1 Mn1 N2 . . 91.14(5) .
O1 Mn1 N2 2_666 2_666 91.14(5) .
O1 Mn1 N2 . 2_666 88.86(5) .
N2 Mn1 N2 . 2_666 180.00(7) .
O1 Mn1 N1 2_666 2_666 87.76(5) .
O1 Mn1 N1 . 2_666 92.24(5) .
N2 Mn1 N1 . 2_666 106.48(5) .
N2 Mn1 N1 2_666 2_666 73.52(5) .
O1 Mn1 N1 2_666 . 92.24(5) .
O1 Mn1 N1 . . 87.76(5) .
N2 Mn1 N1 . . 73.52(5) .
N2 Mn1 N1 2_666 . 106.48(5) .
N1 Mn1 N1 2_666 . 179.999(2) .
O2 S1 O3 . . 112.74(10) ?
O2 S1 O1 . . 112.54(9) ?
O3 S1 O1 . . 111.06(9) ?
O2 S1 C3 . . 108.28(9) ?
O3 S1 C3 . . 104.66(9) ?
O1 S1 C3 . . 107.04(8) ?
S1 O1 Mn1 . . 135.36(8) ?
C9 N1 C8 . . 117.14(16) ?
C9 N1 Mn1 . . 128.11(13) ?
C8 N1 Mn1 . . 114.68(12) ?
C18 N2 C19 . . 117.16(16) ?
C18 N2 Mn1 . . 127.72(12) ?
C19 N2 Mn1 . . 115.07(12) ?
O4 C1 C2 . . 121.34(19) ?
O4 C1 C7 . 2_665 119.27(19) ?
C2 C1 C7 . 2_665 119.26(16) ?
C7 C2 C3 . . 118.43(17) ?
C7 C2 C1 . . 117.76(17) ?
C3 C2 C1 . . 123.77(16) ?
C4 C3 C2 . . 119.42(17) ?
C4 C3 S1 . . 114.57(15) ?
C2 C3 S1 . . 125.96(14) ?
C3 C4 C5 . . 121.22(19) ?
C3 C4 H4 . . 119.4 ?
C5 C4 H4 . . 119.4 ?
C6 C5 C4 . . 119.86(19) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C6 C7 . . 120.25(18) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C6 C7 C2 . . 120.69(18) ?
C6 C7 C1 . 2_665 116.82(17) ?
C2 C7 C1 . 2_665 122.43(17) ?
N1 C8 C12 . . 122.37(17) ?
N1 C8 C19 . . 118.36(15) ?
C12 C8 C19 . . 119.27(16) ?
N1 C9 C10 . . 124.2(2) ?
N1 C9 H9 . . 117.9 ?
C10 C9 H9 . . 117.9 ?
C11 C10 C9 . . 119.0(2) ?
C11 C10 H10 . . 120.5 ?
C9 C10 H10 . . 120.5 ?
C10 C11 C12 . . 119.77(19) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C11 C12 C8 . . 117.56(18) ?
C11 C12 C13 . . 122.97(18) ?
C8 C12 C13 . . 119.46(19) ?
C14 C13 C12 . . 121.33(19) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 120.80(19) ?
C13 C14 H14 . . 119.6 ?
C15 C14 H14 . . 119.6 ?
C16 C15 C19 . . 117.87(18) ?
C16 C15 C14 . . 122.40(18) ?
C19 C15 C14 . . 119.73(19) ?
C17 C16 C15 . . 119.72(18) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 118.60(19) ?
C16 C17 H17 . . 120.7 ?
C18 C17 H17 . . 120.7 ?
N2 C18 C17 . . 124.23(18) ?
N2 C18 H18 . . 117.9 ?
C17 C18 H18 . . 117.9 ?
N2 C19 C15 . . 122.41(17) ?
N2 C19 C8 . . 118.19(15) ?
C15 C19 C8 . . 119.40(16) ?
H5A O5W H5B . . 117.0 ?
H6A O6W H6B . . 117.0 ?
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 O1 2_666 2.1820(12) .
Mn1 O1 . 2.1820(12) .
Mn1 N2 . 2.2758(15) .
Mn1 N2 2_666 2.2758(15) .
Mn1 N1 2_666 2.2834(15) .
Mn1 N1 . 2.2834(15) .
S1 O2 . 1.4368(15) ?
S1 O3 . 1.4499(16) ?
S1 O1 . 1.4539(13) ?
S1 C3 . 1.8042(18) ?
O4 C1 . 1.210(2) ?
N1 C9 . 1.326(3) ?
N1 C8 . 1.362(2) ?
N2 C18 . 1.331(2) ?
N2 C19 . 1.361(2) ?
C1 C2 . 1.485(3) ?
C1 C7 2_665 1.499(3) ?
C2 C7 . 1.401(2) ?
C2 C3 . 1.412(3) ?
C3 C4 . 1.383(3) ?
C4 C5 . 1.388(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.366(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.393(3) ?
C6 H6 . 0.9300 ?
C7 C1 2_665 1.499(3) ?
C8 C12 . 1.412(3) ?
C8 C19 . 1.438(3) ?
C9 C10 . 1.390(3) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.353(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.403(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.429(3) ?
C13 C14 . 1.343(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.432(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.402(3) ?
C15 C19 . 1.406(3) ?
C16 C17 . 1.362(3) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.390(3) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
O5W H5A . 0.8502 ?
O5W H5B . 0.8502 ?
O6W H6A . 0.8503 ?
O6W H6B . 0.8500 ?
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
O5W H5A O2 2_665 0.85 2.03 2.826(2) 156.1
O5W H5B O2 1_665 0.85 2.10 2.948(2) 171.8
O6W H6A O5W 2_766 0.85 2.13 2.868(3) 144.5
O6W H6B O3 2_656 0.85 2.12 2.922(3) 156.8
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
O2 S1 O1 Mn1 . . . . 157.33(11) ?
O3 S1 O1 Mn1 . . . . 29.85(14) ?
C3 S1 O1 Mn1 . . . . -83.83(12) ?
O1 Mn1 O1 S1 2_666 . . . 163(13) ?
N2 Mn1 O1 S1 . . . . 33.35(11) ?
N2 Mn1 O1 S1 2_666 . . . -146.65(11) ?
N1 Mn1 O1 S1 2_666 . . . -73.20(11) ?
N1 Mn1 O1 S1 . . . . 106.81(11) ?
O1 Mn1 N1 C9 2_666 . . . -91.40(18) ?
O1 Mn1 N1 C9 . . . . 88.60(18) ?
N2 Mn1 N1 C9 . . . . -179.54(19) ?
N2 Mn1 N1 C9 2_666 . . . 0.45(19) ?
N1 Mn1 N1 C9 2_666 . . . -37(8) ?
O1 Mn1 N1 C8 2_666 . . . 91.68(13) ?
O1 Mn1 N1 C8 . . . . -88.32(13) ?
N2 Mn1 N1 C8 . . . . 3.53(12) ?
N2 Mn1 N1 C8 2_666 . . . -176.47(12) ?
N1 Mn1 N1 C8 2_666 . . . 146(8) ?
O1 Mn1 N2 C18 2_666 . . . 86.18(16) ?
O1 Mn1 N2 C18 . . . . -93.82(16) ?
N2 Mn1 N2 C18 2_666 . . . 36(17) ?
N1 Mn1 N2 C18 2_666 . . . -1.15(17) ?
N1 Mn1 N2 C18 . . . . 178.85(17) ?
O1 Mn1 N2 C19 2_666 . . . -96.18(12) ?
O1 Mn1 N2 C19 . . . . 83.82(12) ?
N2 Mn1 N2 C19 2_666 . . . -146(17) ?
N1 Mn1 N2 C19 2_666 . . . 176.49(12) ?
N1 Mn1 N2 C19 . . . . -3.51(12) ?
O4 C1 C2 C7 . . . . 167.4(2) ?
C7 C1 C2 C7 2_665 . . . -8.3(3) ?
O4 C1 C2 C3 . . . . -10.0(3) ?
C7 C1 C2 C3 2_665 . . . 174.24(17) ?
C7 C2 C3 C4 . . . . -3.0(3) ?
C1 C2 C3 C4 . . . . 174.46(18) ?
C7 C2 C3 S1 . . . . 174.29(14) ?
C1 C2 C3 S1 . . . . -8.3(3) ?
O2 S1 C3 C4 . . . . -108.81(16) ?
O3 S1 C3 C4 . . . . 11.67(17) ?
O1 S1 C3 C4 . . . . 129.62(14) ?
O2 S1 C3 C2 . . . . 73.81(18) ?
O3 S1 C3 C2 . . . . -165.72(16) ?
O1 S1 C3 C2 . . . . -47.77(18) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
S1 C3 C4 C5 . . . . -177.72(16) ?
C3 C4 C5 C6 . . . . 2.8(3) ?
C4 C5 C6 C7 . . . . -2.3(3) ?
C5 C6 C7 C2 . . . . -0.9(3) ?
C5 C6 C7 C1 . . . 2_665 176.6(2) ?
C3 C2 C7 C6 . . . . 3.5(3) ?
C1 C2 C7 C6 . . . . -174.07(19) ?
C3 C2 C7 C1 . . . 2_665 -173.82(17) ?
C1 C2 C7 C1 . . . 2_665 8.6(3) ?
C9 N1 C8 C12 . . . . 0.0(3) ?
Mn1 N1 C8 C12 . . . . 177.27(14) ?
C9 N1 C8 C19 . . . . 179.47(18) ?
Mn1 N1 C8 C19 . . . . -3.2(2) ?
C8 N1 C9 C10 . . . . 0.0(3) ?
Mn1 N1 C9 C10 . . . . -176.90(18) ?
N1 C9 C10 C11 . . . . -0.1(4) ?
C9 C10 C11 C12 . . . . 0.4(4) ?
C10 C11 C12 C8 . . . . -0.4(3) ?
C10 C11 C12 C13 . . . . 179.7(2) ?
N1 C8 C12 C11 . . . . 0.2(3) ?
C19 C8 C12 C11 . . . . -179.24(17) ?
N1 C8 C12 C13 . . . . -179.86(18) ?
C19 C8 C12 C13 . . . . 0.7(3) ?
C11 C12 C13 C14 . . . . 179.3(2) ?
C8 C12 C13 C14 . . . . -0.6(3) ?
C12 C13 C14 C15 . . . . -0.2(3) ?
C13 C14 C15 C16 . . . . -179.2(2) ?
C13 C14 C15 C19 . . . . 0.8(3) ?
C19 C15 C16 C17 . . . . -0.1(3) ?
C14 C15 C16 C17 . . . . 179.9(2) ?
C15 C16 C17 C18 . . . . 0.1(3) ?
C19 N2 C18 C17 . . . . -0.8(3) ?
Mn1 N2 C18 C17 . . . . 176.82(16) ?
C16 C17 C18 N2 . . . . 0.4(3) ?
C18 N2 C19 C15 . . . . 0.7(3) ?
Mn1 N2 C19 C15 . . . . -177.20(13) ?
C18 N2 C19 C8 . . . . -178.94(17) ?
Mn1 N2 C19 C8 . . . . 3.2(2) ?
C16 C15 C19 N2 . . . . -0.3(3) ?
C14 C15 C19 N2 . . . . 179.75(18) ?
C16 C15 C19 C8 . . . . 179.36(17) ?
C14 C15 C19 C8 . . . . -0.6(3) ?
N1 C8 C19 N2 . . . . 0.1(2) ?
C12 C8 C19 N2 . . . . 179.57(16) ?
N1 C8 C19 C15 . . . . -179.58(16) ?
C12 C8 C19 C15 . . . . -0.1(3) ?
