#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/04/2230437.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_2230437
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 cis-(Acetonitrile-κN)aquabis(2,2'-bipyrimidine-κ²N¹,N^1'^)manganese(II)
 cis-diaquabis(2,2'-bipyrimidine-κ²N¹,N^1'^)manganese(II)
 tetrakis(perchlorate) dihydrate
;
_journal_coeditor_code           OM2423
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m656
_journal_page_last               m657
_journal_paper_doi               10.1107/S1600536811015388
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn (C2 H3 N) (C8 H6 N4)2 (H2 O)] [Mn (C8 H6 N4)2 (H2 O)2] (Cl O4)4, 2H2 O'
_chemical_formula_moiety
'C16 H16 Mn N8 O2 2+, C18 H17 Mn N9 O 2+, 4(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C34 H37 Cl4 Mn2 N17 O21'
_chemical_formula_weight         1271.49
_chemical_name_systematic
;
cis-(Acetonitrile-κN)aquabis(2,2'-bipyrimidine-
κ²N¹,N^1'^)manganese(II)
cis-diaquabis(2,2'-bipyrimidine-
κ²N¹,N^1'^)manganese(II) tetrakis(perchlorate) dihydrate
;
_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
_cell_angle_alpha                111.201(3)
_cell_angle_beta                 104.147(3)
_cell_angle_gamma                91.419(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0386(5)
_cell_length_b                   13.1878(6)
_cell_length_c                   17.5378(8)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.27
_cell_volume                     2497.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18759
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0818
_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)+(0.1047P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                5402
_reflns_number_total             12197
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2423.cif
_cod_data_source_block           I
_cod_original_cell_volume        2497.37(19)
_cod_database_code               2230437
_cod_database_fobs_code          2230437
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.24790(7) 0.60902(8) 0.39169(6) 0.0372(3) Uani d . 1 1 . .
O O1 0.2664(3) 0.6133(3) 0.5198(3) 0.0432(11) Uani d . 1 1 . .
H H1A 0.3205 0.5802 0.5356 0.065 Uiso d R 1 1 . .
H H1B 0.2764 0.6812 0.5477 0.065 Uiso d R 1 1 . .
N N1 0.1739(4) 0.6075(4) 0.2598(3) 0.0364(12) Uani d . 1 1 . .
N N2 -0.0030(4) 0.5887(4) 0.1555(3) 0.0441(13) Uani d . 1 1 . .
N N3 -0.1202(4) 0.5380(4) 0.2547(3) 0.0396(12) Uani d . 1 1 . .
N N4 0.0595(4) 0.5495(4) 0.3538(3) 0.0362(12) Uani d . 1 1 . .
N N5 0.3165(4) 0.4446(4) 0.3495(3) 0.0368(12) Uani d . 1 1 . .
N N6 0.4890(4) 0.3620(4) 0.3555(3) 0.0429(13) Uani d . 1 1 . .
N N7 0.6126(4) 0.5630(4) 0.4485(3) 0.0393(12) Uani d . 1 1 . .
N N8 0.4414(4) 0.6449(4) 0.4233(3) 0.0355(12) Uani d . 1 1 . .
N N9 0.2262(5) 0.7817(5) 0.4347(4) 0.0513(15) Uani d . 1 1 . .
C C1 0.2310(6) 0.6318(6) 0.2120(5) 0.0525(18) Uani d . 1 1 . .
H H1 0.3127 0.6474 0.2315 0.063 Uiso calc R 1 1 . .
C C2 0.1743(7) 0.6353(7) 0.1334(5) 0.068(2) Uani d . 1 1 . .
H H2 0.2159 0.6518 0.0989 0.081 Uiso calc R 1 1 . .
C C3 0.0567(6) 0.6138(6) 0.1085(5) 0.058(2) Uani d . 1 1 . .
H H3 0.0159 0.6168 0.0558 0.069 Uiso calc R 1 1 . .
C C4 0.0589(5) 0.5865(5) 0.2290(4) 0.0358(14) Uani d . 1 1 . .
C C5 -0.0048(5) 0.5562(5) 0.2814(4) 0.0333(13) Uani d . 1 1 . .
C C6 -0.1735(5) 0.5090(5) 0.3031(4) 0.0443(16) Uani d . 1 1 . .
H H6 -0.2555 0.4963 0.2862 0.053 Uiso calc R 1 1 . .
C C7 -0.1166(5) 0.4966(6) 0.3754(4) 0.0546(19) Uani d . 1 1 . .
H H7 -0.1560 0.4737 0.4083 0.065 Uiso calc R 1 1 . .
C C8 0.0035(5) 0.5196(6) 0.3986(5) 0.0553(19) Uani d . 1 1 . .
H H8 0.0465 0.5132 0.4494 0.066 Uiso calc R 1 1 . .
C C9 0.2540(5) 0.3463(5) 0.3085(4) 0.0438(16) Uani d . 1 1 . .
H H9 0.1721 0.3410 0.2927 0.053 Uiso calc R 1 1 . .
C C10 0.3062(6) 0.2534(6) 0.2891(4) 0.0526(18) Uani d . 1 1 . .
H H10 0.2623 0.1830 0.2597 0.063 Uiso calc R 1 1 . .
C C11 0.4237(6) 0.2647(6) 0.3134(4) 0.0509(18) Uani d . 1 1 . .
H H11 0.4611 0.2005 0.2997 0.061 Uiso calc R 1 1 . .
C C12 0.4308(5) 0.4484(5) 0.3712(4) 0.0351(14) Uani d . 1 1 . .
C C13 0.4997(5) 0.5586(5) 0.4168(4) 0.0343(14) Uani d . 1 1 . .
C C14 0.6714(5) 0.6624(6) 0.4895(4) 0.0486(17) Uani d . 1 1 . .
H H14 0.7519 0.6686 0.5148 0.058 Uiso calc R 1 1 . .
C C15 0.6210(5) 0.7575(6) 0.4973(4) 0.0464(17) Uani d . 1 1 . .
H H15 0.6653 0.8278 0.5243 0.056 Uiso calc R 1 1 . .
C C16 0.5022(6) 0.7446(5) 0.4635(4) 0.0483(17) Uani d . 1 1 . .
H H16 0.4634 0.8076 0.4690 0.058 Uiso calc R 1 1 . .
C C17 0.1982(5) 0.8652(6) 0.4523(5) 0.0510(18) Uani d . 1 1 . .
C C18 0.1624(7) 0.9751(6) 0.4753(6) 0.092(3) Uani d . 1 1 . .
H H18A 0.2310 1.0300 0.5008 0.138 Uiso calc R 1 1 . .
H H18B 0.1169 0.9855 0.5163 0.138 Uiso calc R 1 1 . .
H H18C 0.1155 0.9835 0.4243 0.138 Uiso calc R 1 1 . .
Mn Mn2 0.73069(7) 0.84930(7) 0.08687(6) 0.0360(3) Uani d . 1 1 . .
O O2 0.7368(4) 0.8748(4) -0.0279(3) 0.0487(12) Uani d . 1 1 . .
H H2A 0.6912 0.9070 -0.0530 0.073 Uiso d R 1 1 . .
H H2B 0.7646 0.8323 -0.0652 0.073 Uiso d R 1 1 . .
O O3 0.7245(4) 0.6807(3) 0.0161(3) 0.0546(13) Uani d . 1 1 . .
H H3A 0.7333 0.6397 0.0438 0.082 Uiso d R 1 1 . .
H H3B 0.7067 0.6516 -0.0372 0.082 Uiso d R 1 1 . .
N N10 0.7711(4) 0.8189(4) 0.2094(3) 0.0375(12) Uani d . 1 1 . .
N N11 0.9225(5) 0.8194(4) 0.3254(4) 0.0501(15) Uani d . 1 1 . .
N N12 1.0769(5) 0.8875(5) 0.2568(4) 0.0594(17) Uani d . 1 1 . .
N N13 0.9206(4) 0.8974(4) 0.1473(3) 0.0408(13) Uani d . 1 1 . .
N N14 0.6835(4) 1.0226(4) 0.1326(3) 0.0377(12) Uani d . 1 1 . .
N N15 0.5259(5) 1.1271(5) 0.1331(4) 0.0480(14) Uani d . 1 1 . .
N N16 0.3769(4) 0.9390(5) 0.0614(3) 0.0473(14) Uani d . 1 1 . .
N N17 0.5367(4) 0.8376(4) 0.0686(3) 0.0375(12) Uani d . 1 1 . .
C C19 0.6952(6) 0.7861(5) 0.2431(4) 0.0462(16) Uani d . 1 1 . .
H H19 0.6153 0.7761 0.2149 0.055 Uiso calc R 1 1 . .
C C20 0.7279(7) 0.7664(5) 0.3158(4) 0.0513(18) Uani d . 1 1 . .
H H20 0.6738 0.7411 0.3384 0.062 Uiso calc R 1 1 . .
C C21 0.8441(7) 0.7857(5) 0.3543(4) 0.0541(19) Uani d . 1 1 . .
H H21 0.8699 0.7737 0.4057 0.065 Uiso calc R 1 1 . .
C C22 0.8816(5) 0.8349(5) 0.2529(4) 0.0402(15) Uani d . 1 1 . .
C C23 0.9659(5) 0.8756(5) 0.2170(4) 0.0399(15) Uani d . 1 1 . .
C C24 1.1476(6) 0.9293(7) 0.2243(6) 0.070(2) Uani d . 1 1 . .
H H24 1.2281 0.9400 0.2510 0.084 Uiso calc R 1 1 . .
C C25 1.1122(6) 0.9575(6) 0.1560(5) 0.056(2) Uani d . 1 1 . .
H H25 1.1650 0.9892 0.1360 0.067 Uiso calc R 1 1 . .
C C26 0.9945(5) 0.9374(5) 0.1170(4) 0.0474(17) Uani d . 1 1 . .
H H26 0.9660 0.9526 0.0673 0.057 Uiso calc R 1 1 . .
C C27 0.7571(6) 1.1148(5) 0.1646(4) 0.0459(16) Uani d . 1 1 . .
H H27 0.8378 1.1104 0.1753 0.055 Uiso calc R 1 1 . .
C C28 0.7185(6) 1.2159(6) 0.1824(5) 0.0538(18) Uani d . 1 1 . .
H H28 0.7708 1.2814 0.2046 0.065 Uiso calc R 1 1 . .
C C29 0.6023(7) 1.2183(6) 0.1669(5) 0.061(2) Uani d . 1 1 . .
H H29 0.5740 1.2875 0.1806 0.074 Uiso calc R 1 1 . .
C C30 0.5709(5) 1.0339(5) 0.1185(4) 0.0386(14) Uani d . 1 1 . .
C C31 0.4891(5) 0.9305(5) 0.0806(4) 0.0378(14) Uani d . 1 1 . .
C C32 0.3065(6) 0.8437(6) 0.0277(4) 0.0546(19) Uani d . 1 1 . .
H H32 0.2256 0.8457 0.0117 0.066 Uiso calc R 1 1 . .
C C33 0.3460(6) 0.7444(6) 0.0153(4) 0.0535(19) Uani d . 1 1 . .
H H33 0.2942 0.6788 -0.0060 0.064 Uiso calc R 1 1 . .
C C34 0.4637(5) 0.7432(5) 0.0351(4) 0.0408(15) Uani d . 1 1 . .
H H34 0.4941 0.6752 0.0250 0.049 Uiso calc R 1 1 . .
Cl Cl1 0.48977(13) 0.50530(13) 0.17253(10) 0.0410(4) Uani d . 1 1 . .
O O4 0.4008(4) 0.4218(4) 0.1592(3) 0.0647(14) Uani d . 1 1 . .
O O5 0.4494(4) 0.5679(5) 0.1233(4) 0.0745(16) Uani d . 1 1 . .
O O6 0.5876(4) 0.4560(4) 0.1486(3) 0.0668(15) Uani d . 1 1 . .
O O7 0.5234(5) 0.5730(5) 0.2605(3) 0.0773(17) Uani d . 1 1 . .
Cl Cl2 0.01877(14) 0.26540(14) 0.10338(10) 0.0466(4) Uani d . 1 1 . .
O O8 -0.0134(4) 0.3198(5) 0.1779(3) 0.0739(16) Uani d . 1 1 A .
O O9 -0.0433(5) 0.2906(6) 0.0345(4) 0.093(2) Uani d . 1 1 A .
O O10A -0.0218(13) 0.1481(6) 0.0770(5) 0.068(4) Uani d P 0.71(3) 1 A 1
O O11A 0.1384(7) 0.2815(11) 0.1164(6) 0.068(5) Uani d P 0.71(3) 1 A 1
O O10B 0.077(4) 0.178(2) 0.0996(19) 0.090(18) Uani d P 0.29(3) 1 A 2
O O11B 0.118(4) 0.356(4) 0.130(3) 0.144(16) Uani d P 0.29(3) 1 A 2
Cl Cl3 0.52009(15) 0.04352(15) 0.66585(13) 0.0599(5) Uani d . 1 1 . .
O O12 0.4138(6) 0.0080(8) 0.6096(6) 0.166(4) Uani d . 1 1 B .
O O13A 0.5402(8) 0.1556(9) 0.6816(7) 0.088(4) Uiso d P 0.613(14) 1 B 1
O O14A 0.6054(10) 0.0031(10) 0.6173(8) 0.104(4) Uiso d P 0.613(14) 1 B 1
O O15A 0.5443(13) 0.0240(11) 0.7396(9) 0.121(5) Uiso d P 0.613(14) 1 B 1
O O13B 0.5640(15) 0.1420(16) 0.7412(14) 0.104(7) Uiso d P 0.387(14) 1 B 2
O O14B 0.5893(11) -0.0398(11) 0.6507(9) 0.061(5) Uiso d P 0.387(14) 1 B 2
O O15B 0.447(2) 0.0083(19) 0.7173(16) 0.145(10) Uiso d P 0.387(14) 1 B 2
Cl Cl4 0.00909(15) 0.18921(14) 0.38159(12) 0.0522(5) Uani d . 1 1 . .
O O16A -0.0859(10) 0.1076(10) 0.3297(9) 0.081(4) Uiso d P 0.544(15) 1 C 1
O O17A 0.1037(12) 0.1561(12) 0.3431(11) 0.119(6) Uiso d P 0.544(15) 1 C 1
O O18A -0.0302(12) 0.2824(13) 0.3760(10) 0.122(6) Uiso d P 0.544(15) 1 C 1
O O19A 0.0411(15) 0.1971(17) 0.4642(12) 0.162(8) Uiso d P 0.544(15) 1 C 1
O O16B -0.0760(10) 0.0984(10) 0.3678(9) 0.060(4) Uiso d P 0.456(15) 1 C 2
O O17B 0.1208(11) 0.1573(11) 0.4020(10) 0.080(5) Uiso d P 0.456(15) 1 C 2
O O18B 0.0048(16) 0.2185(17) 0.3119(14) 0.146(9) Uiso d P 0.456(15) 1 C 2
O O19B 0.0154(13) 0.2819(15) 0.4580(11) 0.106(6) Uiso d P 0.456(15) 1 C 2
O O20 0.7508(4) 0.5264(4) 0.0772(3) 0.0555(13) Uani d . 1 1 . .
H H20A 0.8204 0.5415 0.1055 0.083 Uiso d R 1 1 . .
H H20B 0.7080 0.5248 0.1082 0.083 Uiso d R 1 1 . .
O O21 0.6981(4) 0.1840(4) 0.3583(3) 0.0710(15) Uani d . 1 1 . .
H H21A 0.6973 0.1473 0.3886 0.106 Uiso d R 1 1 . .
H H21B 0.7619 0.1613 0.3547 0.106 Uiso d R 1 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N9 Mn1 O1 . . 90.14(19) ?
N9 Mn1 N4 . . 95.16(19) ?
O1 Mn1 N4 . . 91.18(17) ?
N9 Mn1 N8 . . 92.58(19) ?
O1 Mn1 N8 . . 89.07(16) ?
N4 Mn1 N8 . . 172.26(18) ?
N9 Mn1 N1 . . 85.1(2) ?
O1 Mn1 N1 . . 163.05(16) ?
N4 Mn1 N1 . . 73.12(18) y
N8 Mn1 N1 . . 107.36(18) ?
N9 Mn1 N5 . . 165.5(2) ?
O1 Mn1 N5 . . 92.60(17) ?
N4 Mn1 N5 . . 98.99(18) ?
N8 Mn1 N5 . . 73.27(18) y
N1 Mn1 N5 . . 96.08(17) ?
Mn1 O1 H1A . . 113.2 ?
Mn1 O1 H1B . . 100.7 ?
H1A O1 H1B . . 114.1 ?
C1 N1 C4 . . 116.4(6) ?
C1 N1 Mn1 . . 127.0(4) ?
C4 N1 Mn1 . . 116.5(4) ?
C4 N2 C3 . . 116.1(6) ?
C6 N3 C5 . . 116.4(5) ?
C8 N4 C5 . . 116.5(5) ?
C8 N4 Mn1 . . 126.6(4) ?
C5 N4 Mn1 . . 116.5(4) ?
C12 N5 C9 . . 117.7(5) ?
C12 N5 Mn1 . . 115.6(4) ?
C9 N5 Mn1 . . 126.6(4) ?
C12 N6 C11 . . 115.1(5) ?
C14 N7 C13 . . 116.3(5) ?
C13 N8 C16 . . 117.3(5) ?
C13 N8 Mn1 . . 115.7(4) ?
C16 N8 Mn1 . . 125.5(4) ?
C17 N9 Mn1 . . 169.7(6) ?
N1 C1 C2 . . 121.8(7) ?
N1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C3 C2 C1 . . 117.1(7) ?
C3 C2 H2 . . 121.4 ?
C1 C2 H2 . . 121.4 ?
N2 C3 C2 . . 122.3(7) ?
N2 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
N2 C4 N1 . . 126.4(6) ?
N2 C4 C5 . . 117.2(5) ?
N1 C4 C5 . . 116.4(5) ?
N3 C5 N4 . . 124.8(6) ?
N3 C5 C4 . . 118.7(5) ?
N4 C5 C4 . . 116.5(5) ?
N3 C6 C7 . . 123.2(6) ?
N3 C6 H6 . . 118.4 ?
C7 C6 H6 . . 118.4 ?
C6 C7 C8 . . 115.9(7) ?
C6 C7 H7 . . 122.1 ?
C8 C7 H7 . . 122.1 ?
N4 C8 C7 . . 123.2(6) ?
N4 C8 H8 . . 118.4 ?
C7 C8 H8 . . 118.4 ?
N5 C9 C10 . . 120.7(6) ?
N5 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C11 C10 C9 . . 117.7(6) ?
C11 C10 H10 . . 121.2 ?
C9 C10 H10 . . 121.2 ?
N6 C11 C10 . . 123.1(6) ?
N6 C11 H11 . . 118.4 ?
C10 C11 H11 . . 118.4 ?
N5 C12 N6 . . 125.6(6) ?
N5 C12 C13 . . 117.2(5) ?
N6 C12 C13 . . 117.2(5) ?
N7 C13 N8 . . 125.7(6) ?
N7 C13 C12 . . 117.7(5) ?
N8 C13 C12 . . 116.6(5) ?
N7 C14 C15 . . 123.1(6) ?
N7 C14 H14 . . 118.5 ?
C15 C14 H14 . . 118.5 ?
C14 C15 C16 . . 116.4(6) ?
C14 C15 H15 . . 121.8 ?
C16 C15 H15 . . 121.8 ?
N8 C16 C15 . . 121.2(6) ?
N8 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
N9 C17 C18 . . 179.5(9) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O3 Mn2 O2 . . 86.66(17) ?
O3 Mn2 N13 . . 101.24(18) ?
O2 Mn2 N13 . . 93.91(19) ?
O3 Mn2 N10 . . 90.61(17) ?
O2 Mn2 N10 . . 165.85(17) ?
N13 Mn2 N10 . . 72.99(19) y
O3 Mn2 N14 . . 162.02(18) ?
O2 Mn2 N14 . . 85.53(17) ?
N13 Mn2 N14 . . 95.43(18) ?
N10 Mn2 N14 . . 100.74(18) ?
O3 Mn2 N17 . . 93.05(18) ?
O2 Mn2 N17 . . 99.04(17) ?
N13 Mn2 N17 . . 161.24(19) ?
N10 Mn2 N17 . . 94.97(18) ?
N14 Mn2 N17 . . 72.26(18) y
Mn2 O2 H2A . . 126.8 ?
Mn2 O2 H2B . . 123.2 ?
H2A O2 H2B . . 105.2 ?
Mn2 O3 H3A . . 116.4 ?
Mn2 O3 H3B . . 124.8 ?
H3A O3 H3B . . 118.5 ?
C22 N10 C19 . . 116.1(6) ?
C22 N10 Mn2 . . 117.0(4) ?
C19 N10 Mn2 . . 126.9(4) ?
C21 N11 C22 . . 115.2(6) ?
C23 N12 C24 . . 114.6(7) ?
C26 N13 C23 . . 116.6(5) ?
C26 N13 Mn2 . . 126.0(5) ?
C23 N13 Mn2 . . 117.1(4) ?
C27 N14 C30 . . 116.6(5) ?
C27 N14 Mn2 . . 125.9(4) ?
C30 N14 Mn2 . . 117.1(4) ?
C30 N15 C29 . . 115.6(6) ?
C31 N16 C32 . . 115.5(6) ?
C31 N17 C34 . . 116.9(5) ?
C31 N17 Mn2 . . 117.1(4) ?
C34 N17 Mn2 . . 125.3(4) ?
N10 C19 C20 . . 122.8(6) ?
N10 C19 H19 . . 118.6 ?
C20 C19 H19 . . 118.6 ?
C19 C20 C21 . . 115.3(7) ?
C19 C20 H20 . . 122.3 ?
C21 C20 H20 . . 122.3 ?
N11 C21 C20 . . 124.9(7) ?
N11 C21 H21 . . 117.6 ?
C20 C21 H21 . . 117.6 ?
N10 C22 N11 . . 125.7(7) ?
N10 C22 C23 . . 116.1(6) ?
N11 C22 C23 . . 118.2(6) ?
N12 C23 N13 . . 126.4(7) ?
N12 C23 C22 . . 117.3(6) ?
N13 C23 C22 . . 116.3(5) ?
N12 C24 C25 . . 124.5(7) ?
N12 C24 H24 . . 117.7 ?
C25 C24 H24 . . 117.7 ?
C24 C25 C26 . . 116.1(7) ?
C24 C25 H25 . . 122.0 ?
C26 C25 H25 . . 122.0 ?
N13 C26 C25 . . 121.7(7) ?
N13 C26 H26 . . 119.1 ?
C25 C26 H26 . . 119.1 ?
N14 C27 C28 . . 121.4(6) ?
N14 C27 H27 . . 119.3 ?
C28 C27 H27 . . 119.3 ?
C29 C28 C27 . . 117.2(7) ?
C29 C28 H28 . . 121.4 ?
C27 C28 H28 . . 121.4 ?
N15 C29 C28 . . 122.8(6) ?
N15 C29 H29 . . 118.6 ?
C28 C29 H29 . . 118.6 ?
N15 C30 N14 . . 126.3(6) ?
N15 C30 C31 . . 117.3(5) ?
N14 C30 C31 . . 116.4(5) ?
N16 C31 N17 . . 126.2(6) ?
N16 C31 C30 . . 117.7(6) ?
N17 C31 C30 . . 116.1(5) ?
N16 C32 C33 . . 123.1(6) ?
N16 C32 H32 . . 118.4 ?
C33 C32 H32 . . 118.4 ?
C32 C33 C34 . . 117.3(7) ?
C32 C33 H33 . . 121.3 ?
C34 C33 H33 . . 121.3 ?
N17 C34 C33 . . 120.9(6) ?
N17 C34 H34 . . 119.6 ?
C33 C34 H34 . . 119.6 ?
O5 Cl1 O7 . . 110.5(4) ?
O5 Cl1 O4 . . 110.4(3) ?
O7 Cl1 O4 . . 107.9(3) ?
O5 Cl1 O6 . . 108.9(3) ?
O7 Cl1 O6 . . 109.3(3) ?
O4 Cl1 O6 . . 109.8(3) ?
O10B Cl2 O8 . . 117.6(10) ?
O10B Cl2 O11A . . 62.5(17) ?
O8 Cl2 O11A . . 111.9(4) ?
O10B Cl2 O9 . . 127.2(13) ?
O8 Cl2 O9 . . 112.5(4) ?
O11A Cl2 O9 . . 112.5(5) ?
O10B Cl2 O10A . . 48.5(17) ?
O8 Cl2 O10A . . 106.0(5) ?
O11A Cl2 O10A . . 110.6(6) ?
O9 Cl2 O10A . . 102.9(5) ?
O10B Cl2 O11B . . 100.7(18) ?
O8 Cl2 O11B . . 90.8(19) ?
O9 Cl2 O11B . . 94.1(17) ?
O10A Cl2 O11B . . 149.0(19) ?
O12 Cl3 O15A . . 119.9(8) ?
O12 Cl3 O14B . . 109.7(7) ?
O15A Cl3 O14B . . 76.6(8) ?
O12 Cl3 O13A . . 105.4(6) ?
O15A Cl3 O13A . . 112.1(7) ?
O14B Cl3 O13A . . 132.3(7) ?
O12 Cl3 O13B . . 131.8(8) ?
O15A Cl3 O13B . . 67.0(9) ?
O14B Cl3 O13B . . 117.8(9) ?
O13A Cl3 O13B . . 45.1(8) ?
O12 Cl3 O14A . . 106.8(6) ?
O15A Cl3 O14A . . 111.6(7) ?
O13A Cl3 O14A . . 98.8(7) ?
O13B Cl3 O14A . . 113.9(8) ?
O12 Cl3 O15B . . 76.7(10) ?
O14B Cl3 O15B . . 100.7(11) ?
O13A Cl3 O15B . . 118.2(10) ?
O13B Cl3 O15B . . 86.9(12) ?
O14A Cl3 O15B . . 140.8(10) ?
O18A Cl4 O19A . . 111.2(10) ?
O18A Cl4 O18B . . 56.8(9) ?
O19A Cl4 O18B . . 158.0(12) ?
O18A Cl4 O16A . . 103.1(8) ?
O19A Cl4 O16A . . 113.4(10) ?
O18B Cl4 O16A . . 88.2(10) ?
O18A Cl4 O17B . . 133.9(8) ?
O19A Cl4 O17B . . 69.2(9) ?
O18B Cl4 O17B . . 104.9(10) ?
O16A Cl4 O17B . . 119.3(7) ?
O18A Cl4 O19B . . 60.7(8) ?
O19A Cl4 O19B . . 50.7(9) ?
O18B Cl4 O19B . . 112.8(11) ?
O16A Cl4 O19B . . 128.6(8) ?
O17B Cl4 O19B . . 100.6(8) ?
O18A Cl4 O17A . . 114.3(9) ?
O19A Cl4 O17A . . 109.5(10) ?
O18B Cl4 O17A . . 66.3(9) ?
O16A Cl4 O17A . . 105.2(8) ?
O19B Cl4 O17A . . 126.2(9) ?
O18A Cl4 O16B . . 118.0(8) ?
O19A Cl4 O16B . . 85.3(9) ?
O18B Cl4 O16B . . 116.3(10) ?
O17B Cl4 O16B . . 108.1(8) ?
O19B Cl4 O16B . . 112.5(9) ?
O17A Cl4 O16B . . 114.6(8) ?
H20A O20 H20B . . 110.5 ?
H21A O21 H21B . . 85.1 ?
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 N9 . 2.170(6) y
Mn1 O1 . 2.182(4) y
Mn1 N4 . 2.236(4) y
Mn1 N8 . 2.254(5) y
Mn1 N1 . 2.259(5) y
Mn1 N5 . 2.271(5) y
O1 H1A . 0.8400 ?
O1 H1B . 0.8401 ?
N1 C1 . 1.321(8) ?
N1 C4 . 1.338(7) ?
N2 C4 . 1.332(7) ?
N2 C3 . 1.335(8) ?
N3 C6 . 1.331(8) ?
N3 C5 . 1.339(7) ?
N4 C8 . 1.302(8) ?
N4 C5 . 1.351(7) ?
N5 C12 . 1.330(7) ?
N5 C9 . 1.334(7) ?
N6 C12 . 1.330(7) ?
N6 C11 . 1.338(8) ?
N7 C14 . 1.327(8) ?
N7 C13 . 1.328(7) ?
N8 C13 . 1.336(7) ?
N8 C16 . 1.339(8) ?
N9 C17 . 1.115(8) ?
C1 C2 . 1.397(10) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.366(10) ?
C2 H2 . 0.9500 ?
C3 H3 . 0.9500 ?
C4 C5 . 1.478(8) ?
C6 C7 . 1.354(9) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.397(9) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C10 . 1.362(9) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.361(9) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.488(8) ?
C14 C15 . 1.383(9) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.387(8) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.464(10) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
Mn2 O3 . 2.107(4) y
Mn2 O2 . 2.174(4) y
Mn2 N13 . 2.238(5) y
Mn2 N10 . 2.267(5) y
Mn2 N14 . 2.269(5) y
Mn2 N17 . 2.272(5) y
O2 H2A . 0.8400 ?
O2 H2B . 0.8400 ?
O3 H3A . 0.8400 ?
O3 H3B . 0.8401 ?
N10 C22 . 1.330(7) ?
N10 C19 . 1.341(8) ?
N11 C21 . 1.311(9) ?
N11 C22 . 1.338(8) ?
N12 C23 . 1.324(7) ?
N12 C24 . 1.340(10) ?
N13 C26 . 1.328(8) ?
N13 C23 . 1.345(8) ?
N14 C27 . 1.338(8) ?
N14 C30 . 1.339(7) ?
N15 C30 . 1.320(7) ?
N15 C29 . 1.345(9) ?
N16 C31 . 1.327(7) ?
N16 C32 . 1.346(9) ?
N17 C31 . 1.334(7) ?
N17 C34 . 1.354(7) ?
C19 C20 . 1.359(9) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.369(9) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.498(9) ?
C24 C25 . 1.355(11) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.387(9) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.376(9) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.362(10) ?
C28 H28 . 0.9500 ?
C29 H29 . 0.9500 ?
C30 C31 . 1.493(9) ?
C32 C33 . 1.365(10) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.376(8) ?
C33 H33 . 0.9500 ?
C34 H34 . 0.9500 ?
Cl1 O5 . 1.412(5) ?
Cl1 O7 . 1.422(5) ?
Cl1 O4 . 1.431(5) ?
Cl1 O6 . 1.438(5) ?
Cl2 O10B . 1.353(18) ?
Cl2 O8 . 1.399(5) ?
Cl2 O11A . 1.401(8) ?
Cl2 O9 . 1.411(5) ?
Cl2 O10A . 1.476(8) ?
Cl2 O11B . 1.53(3) ?
Cl3 O12 . 1.360(7) ?
Cl3 O15A . 1.373(14) ?
Cl3 O14B . 1.383(13) ?
Cl3 O13A . 1.405(11) ?
Cl3 O13B . 1.45(2) ?
Cl3 O14A . 1.479(12) ?
Cl3 O15B . 1.58(3) ?
Cl4 O18A . 1.356(15) ?
Cl4 O19A . 1.37(2) ?
Cl4 O18B . 1.40(2) ?
Cl4 O16A . 1.419(12) ?
Cl4 O17B . 1.420(13) ?
Cl4 O19B . 1.434(17) ?
Cl4 O17A . 1.459(15) ?
Cl4 O16B . 1.466(13) ?
O20 H20A . 0.8400 ?
O20 H20B . 0.8400 ?
O21 H21A . 0.8402 ?
O21 H21B . 0.8401 ?
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
O1 H1A N6 2_666 0.84 2.49 3.139(6) 135
O1 H1A N7 2_666 0.84 2.15 2.923(6) 152
O1 H1B O21 2_666 0.84 1.89 2.695(7) 160
O2 H2A N15 2_675 0.84 2.59 3.244(7) 136
O2 H2A N16 2_675 0.84 2.25 3.012(7) 151
O2 H2B O11A 2_665 0.84 2.01 2.809(10) 158
O3 H3A O20 . 0.84 1.79 2.614(6) 166
O3 H3B O4 2_665 0.84 2.07 2.861(6) 157
O20 H20A N2 1_655 0.84 2.08 2.903(7) 168
O20 H20A N3 1_655 0.84 2.56 3.066(7) 120
O20 H20B O6 . 0.84 2.08 2.871(7) 157
O21 H21A O12 2_656 0.84 2.43 3.126(12) 141
O21 H21B O16A 1_655 0.84 2.07 2.904(13) 172
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
N9 Mn1 N1 C1 . . . . 86.1(5) ?
O1 Mn1 N1 C1 . . . . 160.2(6) ?
N4 Mn1 N1 C1 . . . . -177.0(6) ?
N8 Mn1 N1 C1 . . . . -5.1(6) ?
N5 Mn1 N1 C1 . . . . -79.4(5) ?
N9 Mn1 N1 C4 . . . . -89.4(4) ?
O1 Mn1 N1 C4 . . . . -15.3(9) ?
N4 Mn1 N1 C4 . . . . 7.6(4) ?
N8 Mn1 N1 C4 . . . . 179.5(4) ?
N5 Mn1 N1 C4 . . . . 105.1(4) ?
N9 Mn1 N4 C8 . . . . -97.9(6) ?
O1 Mn1 N4 C8 . . . . -7.6(6) ?
N1 Mn1 N4 C8 . . . . 178.9(6) ?
N5 Mn1 N4 C8 . . . . 85.2(6) ?
N9 Mn1 N4 C5 . . . . 74.7(4) ?
O1 Mn1 N4 C5 . . . . 164.9(4) ?
N1 Mn1 N4 C5 . . . . -8.6(4) ?
N5 Mn1 N4 C5 . . . . -102.3(4) ?
N9 Mn1 N5 C12 . . . . 19.3(10) ?
O1 Mn1 N5 C12 . . . . -81.4(4) ?
N4 Mn1 N5 C12 . . . . -173.0(4) ?
N8 Mn1 N5 C12 . . . . 6.8(4) ?
N1 Mn1 N5 C12 . . . . 113.2(4) ?
N9 Mn1 N5 C9 . . . . -163.2(8) ?
O1 Mn1 N5 C9 . . . . 96.1(5) ?
N4 Mn1 N5 C9 . . . . 4.5(5) ?
N8 Mn1 N5 C9 . . . . -175.6(6) ?
N1 Mn1 N5 C9 . . . . -69.3(5) ?
N9 Mn1 N8 C13 . . . . 172.0(4) ?
O1 Mn1 N8 C13 . . . . 81.9(4) ?
N1 Mn1 N8 C13 . . . . -102.3(4) ?
N5 Mn1 N8 C13 . . . . -11.1(4) ?
N9 Mn1 N8 C16 . . . . 6.4(5) ?
O1 Mn1 N8 C16 . . . . -83.7(5) ?
N1 Mn1 N8 C16 . . . . 92.1(5) ?
N5 Mn1 N8 C16 . . . . -176.7(6) ?
O1 Mn1 N9 C17 . . . . -97(4) ?
N4 Mn1 N9 C17 . . . . -6(4) ?
N8 Mn1 N9 C17 . . . . 174(4) ?
N1 Mn1 N9 C17 . . . . 67(4) ?
N5 Mn1 N9 C17 . . . . 162(3) ?
C4 N1 C1 C2 . . . . -0.1(10) ?
Mn1 N1 C1 C2 . . . . -175.5(5) ?
N1 C1 C2 C3 . . . . 0.9(11) ?
C4 N2 C3 C2 . . . . 0.5(10) ?
C1 C2 C3 N2 . . . . -1.1(12) ?
C3 N2 C4 N1 . . . . 0.4(9) ?
C3 N2 C4 C5 . . . . -178.5(6) ?
C1 N1 C4 N2 . . . . -0.6(9) ?
Mn1 N1 C4 N2 . . . . 175.3(5) ?
C1 N1 C4 C5 . . . . 178.3(5) ?
Mn1 N1 C4 C5 . . . . -5.8(7) ?
C6 N3 C5 N4 . . . . -1.6(9) ?
C6 N3 C5 C4 . . . . 178.7(5) ?
C8 N4 C5 N3 . . . . 2.3(9) ?
Mn1 N4 C5 N3 . . . . -171.0(4) ?
C8 N4 C5 C4 . . . . -178.0(6) ?
Mn1 N4 C5 C4 . . . . 8.7(7) ?
N2 C4 C5 N3 . . . . -3.2(8) ?
N1 C4 C5 N3 . . . . 177.8(5) ?
N2 C4 C5 N4 . . . . 177.1(5) ?
N1 C4 C5 N4 . . . . -1.9(8) ?
C5 N3 C6 C7 . . . . -0.7(10) ?
N3 C6 C7 C8 . . . . 1.9(11) ?
C5 N4 C8 C7 . . . . -0.9(10) ?
Mn1 N4 C8 C7 . . . . 171.6(5) ?
C6 C7 C8 N4 . . . . -1.1(11) ?
C12 N5 C9 C10 . . . . -0.5(9) ?
Mn1 N5 C9 C10 . . . . -178.0(5) ?
N5 C9 C10 C11 . . . . 0.3(10) ?
C12 N6 C11 C10 . . . . -1.1(10) ?
C9 C10 C11 N6 . . . . 0.6(11) ?
C9 N5 C12 N6 . . . . -0.1(9) ?
Mn1 N5 C12 N6 . . . . 177.7(5) ?
C9 N5 C12 C13 . . . . 180.0(5) ?
Mn1 N5 C12 C13 . . . . -2.3(7) ?
C11 N6 C12 N5 . . . . 0.8(9) ?
C11 N6 C12 C13 . . . . -179.2(6) ?
C14 N7 C13 N8 . . . . -0.3(9) ?
C14 N7 C13 C12 . . . . -179.4(6) ?
C16 N8 C13 N7 . . . . 1.6(9) ?
Mn1 N8 C13 N7 . . . . -165.2(5) ?
C16 N8 C13 C12 . . . . -179.4(5) ?
Mn1 N8 C13 C12 . . . . 13.8(7) ?
N5 C12 C13 N7 . . . . 171.4(5) ?
N6 C12 C13 N7 . . . . -8.6(8) ?
N5 C12 C13 N8 . . . . -7.7(8) ?
N6 C12 C13 N8 . . . . 172.3(5) ?
C13 N7 C14 C15 . . . . -2.3(10) ?
N7 C14 C15 C16 . . . . 3.5(10) ?
C13 N8 C16 C15 . . . . -0.2(9) ?
Mn1 N8 C16 C15 . . . . 165.2(5) ?
C14 C15 C16 N8 . . . . -2.1(10) ?
O3 Mn2 N10 C22 . . . . 97.0(4) ?
O2 Mn2 N10 C22 . . . . 18.3(9) ?
N13 Mn2 N10 C22 . . . . -4.6(4) ?
N14 Mn2 N10 C22 . . . . -97.1(4) ?
N17 Mn2 N10 C22 . . . . -169.9(4) ?
O3 Mn2 N10 C19 . . . . -82.9(5) ?
O2 Mn2 N10 C19 . . . . -161.6(6) ?
N13 Mn2 N10 C19 . . . . 175.6(5) ?
N14 Mn2 N10 C19 . . . . 83.1(5) ?
N17 Mn2 N10 C19 . . . . 10.3(5) ?
O3 Mn2 N13 C26 . . . . 93.6(5) ?
O2 Mn2 N13 C26 . . . . 6.3(5) ?
N10 Mn2 N13 C26 . . . . -179.2(5) ?
N14 Mn2 N13 C26 . . . . -79.6(5) ?
N17 Mn2 N13 C26 . . . . -127.4(6) ?
O3 Mn2 N13 C23 . . . . -80.6(4) ?
O2 Mn2 N13 C23 . . . . -168.0(4) ?
N10 Mn2 N13 C23 . . . . 6.6(4) ?
N14 Mn2 N13 C23 . . . . 106.2(4) ?
N17 Mn2 N13 C23 . . . . 58.3(8) ?
O3 Mn2 N14 C27 . . . . -143.7(6) ?
O2 Mn2 N14 C27 . . . . -79.1(5) ?
N13 Mn2 N14 C27 . . . . 14.4(5) ?
N10 Mn2 N14 C27 . . . . 88.1(5) ?
N17 Mn2 N14 C27 . . . . 179.9(6) ?
O3 Mn2 N14 C30 . . . . 29.2(9) ?
O2 Mn2 N14 C30 . . . . 93.7(4) ?
N13 Mn2 N14 C30 . . . . -172.7(5) ?
N10 Mn2 N14 C30 . . . . -99.1(5) ?
N17 Mn2 N14 C30 . . . . -7.2(4) ?
O3 Mn2 N17 C31 . . . . -160.4(4) ?
O2 Mn2 N17 C31 . . . . -73.3(4) ?
N13 Mn2 N17 C31 . . . . 59.8(8) ?
N10 Mn2 N17 C31 . . . . 108.8(4) ?
N14 Mn2 N17 C31 . . . . 9.1(4) ?
O3 Mn2 N17 C34 . . . . 9.7(5) ?
O2 Mn2 N17 C34 . . . . 96.8(5) ?
N13 Mn2 N17 C34 . . . . -130.2(6) ?
N10 Mn2 N17 C34 . . . . -81.2(5) ?
N14 Mn2 N17 C34 . . . . 179.1(5) ?
C22 N10 C19 C20 . . . . -2.0(9) ?
Mn2 N10 C19 C20 . . . . 177.8(5) ?
N10 C19 C20 C21 . . . . 1.9(10) ?
C22 N11 C21 C20 . . . . 0.0(10) ?
C19 C20 C21 N11 . . . . -0.8(10) ?
C19 N10 C22 N11 . . . . 1.1(9) ?
Mn2 N10 C22 N11 . . . . -178.7(5) ?
C19 N10 C22 C23 . . . . -177.8(5) ?
Mn2 N10 C22 C23 . . . . 2.4(7) ?
C21 N11 C22 N10 . . . . -0.1(9) ?
C21 N11 C22 C23 . . . . 178.8(5) ?
C24 N12 C23 N13 . . . . 2.7(10) ?
C24 N12 C23 C22 . . . . -176.8(6) ?
C26 N13 C23 N12 . . . . -1.9(9) ?
Mn2 N13 C23 N12 . . . . 172.9(5) ?
C26 N13 C23 C22 . . . . 177.5(5) ?
Mn2 N13 C23 C22 . . . . -7.7(7) ?
N10 C22 C23 N12 . . . . -177.0(5) ?
N11 C22 C23 N12 . . . . 4.0(8) ?
N10 C22 C23 N13 . . . . 3.5(8) ?
N11 C22 C23 N13 . . . . -175.5(5) ?
C23 N12 C24 C25 . . . . -0.5(11) ?
N12 C24 C25 C26 . . . . -2.1(12) ?
C23 N13 C26 C25 . . . . -1.1(9) ?
Mn2 N13 C26 C25 . . . . -175.3(5) ?
C24 C25 C26 N13 . . . . 2.9(10) ?
C30 N14 C27 C28 . . . . 0.3(9) ?
Mn2 N14 C27 C28 . . . . 173.2(5) ?
N14 C27 C28 C29 . . . . 0.7(11) ?
C30 N15 C29 C28 . . . . 2.4(11) ?
C27 C28 C29 N15 . . . . -2.1(11) ?
C29 N15 C30 N14 . . . . -1.3(10) ?
C29 N15 C30 C31 . . . . -179.7(6) ?
C27 N14 C30 N15 . . . . 0.0(10) ?
Mn2 N14 C30 N15 . . . . -173.5(5) ?
C27 N14 C30 C31 . . . . 178.5(5) ?
Mn2 N14 C30 C31 . . . . 4.9(7) ?
C32 N16 C31 N17 . . . . 0.9(10) ?
C32 N16 C31 C30 . . . . -179.8(6) ?
C34 N17 C31 N16 . . . . -1.3(9) ?
Mn2 N17 C31 N16 . . . . 169.6(5) ?
C34 N17 C31 C30 . . . . 179.4(5) ?
Mn2 N17 C31 C30 . . . . -9.7(7) ?
N15 C30 C31 N16 . . . . 2.4(9) ?
N14 C30 C31 N16 . . . . -176.2(6) ?
N15 C30 C31 N17 . . . . -178.2(6) ?
N14 C30 C31 N17 . . . . 3.2(8) ?
C31 N16 C32 C33 . . . . 1.4(10) ?
N16 C32 C33 C34 . . . . -3.1(11) ?
C31 N17 C34 C33 . . . . -0.6(9) ?
Mn2 N17 C34 C33 . . . . -170.6(5) ?
C32 C33 C34 N17 . . . . 2.6(10) ?
