#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/42/7204237.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_7204237
loop_
_publ_author_name
'Hou, Hongwei'
'Wei, Yongli'
'Song, Yinglin'
'Zhu, Yu'
'Li, Linke'
'Fan, Yaoting'
_publ_section_title
;
 Two novel two-dimensional double-sheet layered manganese(ii)
 coordination polymers: synthesis, crystal structures and third-order
 nonlinear optical properties
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              838
_journal_paper_doi               10.1039/b107375n
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C56 H56 Mn2 N12 O0.5 S4'
_chemical_formula_weight         1143.25
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.006(4)
_cell_length_b                   16.679(3)
_cell_length_c                   20.788(4)
_cell_measurement_reflns_used    190
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     5970(2)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       R-axis-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    1.1389
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15204
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00003(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.235
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.235
_refine_ls_R_factor_all          0.2047
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_obs         0.1412
_reflns_number_observed          5010
_reflns_number_total             10021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b107375n.txt
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5970.4(21)
_cod_original_sg_symbol_H-M      p21/n
_cod_original_formula_sum        'C56 H56 Mn2 N12 O0.50 S4'
_cod_database_code               7204237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mn1 Mn 1.03130(4) -0.36698(4) 0.76139(3) 0.0800(2) Uani 1 d . .
Mn2 Mn 1.01583(3) -0.11430(3) 1.26035(2) 0.05223(15) Uani 1 d . .
S1 S 0.87902(8) -0.16426(9) 0.59289(8) 0.1257(6) Uani 1 d . .
S2 S 1.06680(7) -0.58376(8) 0.92560(6) 0.0983(4) Uani 1 d . .
S3 S 1.06732(9) -0.28718(9) 1.46196(6) 0.1257(5) Uani 1 d . .
S4 S 0.89195(9) 0.06890(10) 1.05804(7) 0.1497(7) Uani 1 d . .
N1 N 0.9262(2) -0.4479(2) 0.70125(15) 0.0837(12) Uani 1 d . .
N2 N 0.9680(2) -0.3126(2) 0.82307(14) 0.0822(11) Uani 1 d . .
N3 N 1.1383(2) -0.2901(2) 0.81722(14) 0.0860(11) Uani 1 d . .
N4 N 1.0949(2) -0.4205(2) 0.69850(14) 0.0786(11) Uani 1 d . .
N5 N 1.0803(2) -0.4605(2) 0.84233(15) 0.0918(12) Uani 1 d . .
N6 N 0.9812(2) -0.2765(2) 0.6798(2) 0.1072(15) Uani 1 d . .
N7 N 1.1285(2) -0.0407(2) 1.31051(11) 0.0568(8) Uani 1 d . .
N8 N 1.0727(2) -0.1755(2) 1.19646(12) 0.0618(9) Uani 1 d . .
N9 N 0.9098(2) -0.1965(2) 1.20522(13) 0.0616(9) Uani 1 d . .
N10 N 0.9568(2) -0.0583(2) 1.32478(12) 0.0619(9) Uani 1 d . .
N11 N 1.0667(2) -0.2024(2) 1.34736(13) 0.0705(10) Uani 1 d . .
N12 N 0.9642(2) -0.0229(2) 1.17839(13) 0.0741(10) Uani 1 d . .
C1 C 0.9364(3) -0.5266(3) 0.6991(2) 0.110(2) Uani 1 d . .
H1A H 0.9857(3) -0.5478(3) 0.7251(2) 0.132 Uiso 1 calc R .
C2 C 0.8778(3) -0.5771(3) 0.6605(2) 0.134(2) Uani 1 d . .
H2A H 0.8873(3) -0.6319(3) 0.6617(2) 0.161 Uiso 1 calc R .
C3 C 0.8062(3) -0.5490(3) 0.6205(3) 0.135(2) Uani 1 d . .
C4 C 0.7949(3) -0.4673(3) 0.6246(2) 0.118(2) Uani 1 d . .
H4A H 0.7459(3) -0.4449(3) 0.6001(2) 0.142 Uiso 1 calc R .
C5 C 0.8556(3) -0.4211(3) 0.6645(2) 0.092(2) Uani 1 d . .
H5B H 0.8469(3) -0.3665(3) 0.6662(2) 0.110 Uiso 1 calc R .
C6 C 0.9690(2) -0.2339(3) 0.8341(2) 0.097(2) Uani 1 d . .
H6B H 0.9946(2) -0.2011(3) 0.8146(2) 0.116 Uiso 1 calc R .
C7 C 0.9342(3) -0.1989(3) 0.8730(2) 0.108(2) Uani 1 d . .
H7A H 0.9376(3) -0.1438(3) 0.8802(2) 0.129 Uiso 1 calc R .
C8 C 0.8943(2) -0.2448(3) 0.9012(2) 0.0870(15) Uani 1 d . .
C9 C 0.8927(3) -0.3262(3) 0.8897(2) 0.095(2) Uani 1 d . .
H9A H 0.8661(3) -0.3602(3) 0.9072(2) 0.114 Uiso 1 calc R .
C10 C 0.9311(3) -0.3564(3) 0.8517(2) 0.096(2) Uani 1 d . .
H10A H 0.9310(3) -0.4116(3) 0.8459(2) 0.116 Uiso 1 calc R .
C11 C 1.1695(3) -0.2463(3) 0.7835(2) 0.114(2) Uani 1 d . .
H11B H 1.1428(3) -0.2416(3) 0.7345(2) 0.136 Uiso 1 calc R .
C12 C 1.2390(3) -0.2070(3) 0.8164(2) 0.114(2) Uani 1 d . .
H12A H 1.2587(3) -0.1786(3) 0.7892(2) 0.136 Uiso 1 calc R .
C13 C 1.2798(2) -0.2088(2) 0.8883(2) 0.0787(13) Uani 1 d . .
C14 C 1.2454(3) -0.2523(3) 0.9230(2) 0.096(2) Uani 1 d . .
H14A H 1.2691(3) -0.2548(3) 0.9723(2) 0.115 Uiso 1 calc R .
C15 C 1.1767(2) -0.2924(3) 0.8867(2) 0.0884(15) Uani 1 d . .
H15A H 1.1565(2) -0.3225(3) 0.9125(2) 0.106 Uiso 1 calc R .
C16 C 1.1637(2) -0.4557(2) 0.7283(2) 0.0818(15) Uani 1 d . .
H16A H 1.1882(2) -0.4576(2) 0.7776(2) 0.098 Uiso 1 calc R .
C17 C 1.2012(3) -0.4893(3) 0.6919(2) 0.0890(15) Uani 1 d . .
H17A H 1.2497(3) -0.5129(3) 0.7163(2) 0.107 Uiso 1 calc R .
C18 C 1.1666(2) -0.4882(2) 0.6181(2) 0.0785(13) Uani 1 d . .
C19 C 1.0958(3) -0.4505(3) 0.5864(2) 0.092(2) Uani 1 d . .
H19A H 1.0704(3) -0.4473(3) 0.5372(2) 0.111 Uiso 1 calc R .
C20 C 1.0625(3) -0.4176(3) 0.6274(2) 0.090(2) Uani 1 d . .
H20A H 1.0149(3) -0.3919(3) 0.6047(2) 0.108 Uiso 1 calc R .
C21 C 1.3546(3) -0.1653(3) 0.9290(3) 0.124(2) Uani 1 d . .
H21A H 1.3750(3) -0.1463(3) 0.8961(3) 0.148 Uiso 1 calc R .
H21B H 1.3921(3) -0.2022(3) 0.9617(3) 0.148 Uiso 1 calc R .
C22 C 0.7108(3) -0.6464(4) 0.6055(2) 0.149(3) Uani 1 d . .
H22A H 0.6886(3) -0.6058(4) 0.6248(2) 0.179 Uiso 1 calc R .
H22B H 0.7494(3) -0.6760(4) 0.6448(2) 0.179 Uiso 1 calc R .
C23 C 0.7450(3) -0.6108(4) 0.5668(3) 0.161(3) Uani 1 d . .
H23A H 0.7068(3) -0.5829(4) 0.5261(3) 0.193 Uiso 1 calc R .
H23B H 0.7711(3) -0.6503(4) 0.5503(3) 0.193 Uiso 1 calc R .
C24 C 0.8565(3) -0.2068(3) 0.9448(2) 0.118(2) Uani 1 d . .
H24A H 0.8949(3) -0.1775(3) 0.9844(2) 0.142 Uiso 1 calc R .
H24B H 0.8343(3) -0.2480(3) 0.9635(2) 0.142 Uiso 1 calc R .
C25 C 1.2035(3) -0.5264(3) 0.5747(2) 0.115(2) Uani 1 d . .
H25A H 1.2543(3) -0.5468(3) 0.6062(2) 0.138 Uiso 1 calc R .
H25B H 1.2107(3) -0.4862(3) 0.5443(2) 0.138 Uiso 1 calc R .
C26 C 1.1554(3) -0.5940(3) 0.5295(2) 0.136(2) Uani 1 d . .
H26A H 1.1793(3) -0.6128(3) 0.4993(2) 0.163 Uiso 1 calc R .
H26B H 1.1044(3) -0.5734(3) 0.4988(2) 0.163 Uiso 1 calc R .
C27 C 0.9377(2) -0.2295(2) 0.6444(2) 0.0726(13) Uani 1 d . .
C28 C 1.0741(2) -0.5120(2) 0.8773(2) 0.0694(12) Uani 1 d . .
C29 C 1.1562(2) 0.0025(2) 1.2728(2) 0.0791(13) Uani 1 d . .
H29A H 1.1246(2) 0.0096(2) 1.2247(2) 0.095 Uiso 1 calc R .
C30 C 1.2279(2) 0.0371(2) 1.2996(2) 0.0788(13) Uani 1 d . .
H30A H 1.2433(2) 0.0668(2) 1.2699(2) 0.095 Uiso 1 calc R .
C31 C 1.2779(2) 0.0285(2) 1.3702(2) 0.0613(11) Uani 1 d . .
C32 C 1.2486(2) -0.0153(2) 1.4100(2) 0.0593(11) Uani 1 d . .
H32A H 1.2785(2) -0.0218(2) 1.4584(2) 0.071 Uiso 1 calc R .
C33 C 1.1761(2) -0.0493(2) 1.37898(15) 0.0581(10) Uani 1 d . .
H33A H 1.1593(2) -0.0799(2) 1.40724(15) 0.070 Uiso 1 calc R .
C34 C 1.1422(2) -0.2089(2) 1.2262(2) 0.0784(13) Uani 1 d . .
H34A H 1.1681(2) -0.2076(2) 1.2755(2) 0.094 Uiso 1 calc R .
C35 C 1.1790(2) -0.2455(2) 1.1896(2) 0.0853(14) Uani 1 d . .
H35A H 1.2284(2) -0.2670(2) 1.2138(2) 0.102 Uiso 1 calc R .
C36 C 1.1416(2) -0.2499(2) 1.1164(2) 0.0706(11) Uani 1 d . .
C37 C 1.0701(2) -0.2133(3) 1.0853(2) 0.0911(15) Uani 1 d . .
H37A H 1.0427(2) -0.2131(3) 1.0361(2) 0.109 Uiso 1 calc R .
C38 C 1.0392(2) -0.1769(3) 1.1267(2) 0.0897(15) Uani 1 d . .
H38A H 0.9913(2) -0.1516(3) 1.1039(2) 0.108 Uiso 1 calc R .
C39 C 0.9134(2) -0.2747(2) 1.2177(2) 0.0788(14) Uani 1 d . .
H39A H 0.9616(2) -0.2972(2) 1.2454(2) 0.095 Uiso 1 calc R .
C40 C 0.8495(2) -0.3244(3) 1.1918(2) 0.087(2) Uani 1 d . .
H40A H 0.8552(2) -0.3785(3) 1.2035(2) 0.104 Uiso 1 calc R .
C41 C 0.7774(2) -0.2947(2) 1.1489(2) 0.0678(12) Uani 1 d . .
C42 C 0.7753(2) -0.2143(3) 1.1336(2) 0.091(2) Uani 1 d . .
H42A H 0.7287(2) -0.1911(3) 1.1027(2) 0.109 Uiso 1 calc R .
C43 C 0.8406(2) -0.1680(3) 1.1630(2) 0.0855(15) Uani 1 d . .
H43A H 0.8361(2) -0.1134(3) 1.1529(2) 0.103 Uiso 1 calc R .
C44 C 0.9158(2) -0.1001(2) 1.3527(2) 0.0742(12) Uani 1 d . .
H44A H 0.9062(2) -0.1540(2) 1.3405(2) 0.089 Uiso 1 calc R .
C45 C 0.8875(2) -0.0686(2) 1.3975(2) 0.0735(12) Uani 1 d . .
H45A H 0.8577(2) -0.1000(2) 1.4136(2) 0.088 Uiso 1 calc R .
C46 C 0.9034(2) 0.0103(2) 1.41900(14) 0.0586(11) Uani 1 d . .
C47 C 0.9469(2) 0.0527(2) 1.3913(2) 0.0650(11) Uani 1 d . .
H47A H 0.9595(2) 0.1058(2) 1.4049(2) 0.078 Uiso 1 calc R .
C48 C 0.9724(2) 0.0187(2) 1.3441(2) 0.0648(12) Uani 1 d . .
C49 C 1.3587(2) 0.0633(2) 1.4034(2) 0.0779(13) Uani 1 d . .
H49A H 1.3708(2) 0.0859(2) 1.3663(2) 0.093 Uiso 1 calc R .
H49B H 1.3955(2) 0.0205(2) 1.4259(2) 0.093 Uiso 1 calc R .
C50 C 1.1747(2) -0.2945(3) 1.0718(2) 0.0955(14) Uani 1 d . .
H50A H 1.1721(2) -0.2603(3) 1.0331(2) 0.115 Uiso 1 calc R .
H50B H 1.2290(2) -0.3067(3) 1.1008(2) 0.115 Uiso 1 calc R .
C51 C 1.1312(3) -0.3718(3) 1.0417(2) 0.100(2) Uani 1 d . .
H51A H 1.1485(3) -0.3930(3) 1.0073(2) 0.120 Uiso 1 calc R .
H51B H 1.0763(3) -0.3596(3) 1.0165(2) 0.120 Uiso 1 calc R .
C52 C 0.7048(2) -0.3464(2) 1.1193(2) 0.0804(14) Uani 1 d . .
H52A H 0.6989(2) -0.3722(2) 1.1586(2) 0.097 Uiso 1 calc R .
H52B H 0.6601(2) -0.3120(2) 1.0955(2) 0.097 Uiso 1 calc R .
C53 C 0.7051(2) -0.4086(2) 1.0692(2) 0.0795(13) Uani 1 d . .
H53A H 0.7445(2) -0.4482(2) 1.0947(2) 0.095 Uiso 1 calc R .
H53B H 0.7190(2) -0.3842(2) 1.0338(2) 0.095 Uiso 1 calc R .
C54 C 0.8740(2) 0.0490(2) 1.4685(2) 0.0740(12) Uani 1 d . .
H54A H 0.9121(2) 0.0878(2) 1.4978(2) 0.089 Uiso 1 calc R .
H54B H 0.8695(2) 0.0081(2) 1.4998(2) 0.089 Uiso 1 calc R .
C55 C 1.0667(2) -0.2377(2) 1.3945(2) 0.0631(12) Uani 1 d . .
C56 C 0.9353(2) 0.0142(2) 1.1287(2) 0.0654(10) Uiso 1 d . .
O1 O 0.9358(12) -0.0169(11) 0.9498(7) 0.425(11) Uani 0.50 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'
N N 0.0061 0.0033 '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'
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
N6 Mn1 N5 178.76(12) . . ?
N6 Mn1 N3 90.49(13) . . ?
N5 Mn1 N3 90.67(12) . . ?
N6 Mn1 N2 90.04(14) . . ?
N5 Mn1 N2 90.32(13) . . ?
N3 Mn1 N2 93.42(12) . . ?
N6 Mn1 N1 89.45(13) . . ?
N5 Mn1 N1 89.37(12) . . ?
N3 Mn1 N1 176.83(13) . . ?
N2 Mn1 N1 89.75(12) . . ?
N6 Mn1 N4 89.33(13) . . ?
N5 Mn1 N4 90.31(13) . . ?
N3 Mn1 N4 86.39(12) . . ?
N2 Mn1 N4 179.34(11) . . ?
N1 Mn1 N4 90.44(12) . . ?
N12 Mn2 N11 176.82(11) . . ?
N12 Mn2 N8 91.45(11) . . ?
N11 Mn2 N8 91.61(11) . . ?
N12 Mn2 N10 90.11(11) . . ?
N11 Mn2 N10 86.86(11) . . ?
N8 Mn2 N10 177.53(11) . . ?
N12 Mn2 N7 90.32(11) . . ?
N11 Mn2 N7 89.02(10) . . ?
N8 Mn2 N7 85.59(10) . . ?
N10 Mn2 N7 96.32(10) . . ?
N12 Mn2 N9 91.05(11) . . ?
N11 Mn2 N9 89.92(11) . . ?
N8 Mn2 N9 88.50(10) . . ?
N10 Mn2 N9 89.56(10) . . ?
N7 Mn2 N9 173.96(10) . . ?
C5 N1 C1 116.3(4) . . ?
C5 N1 Mn1 124.0(3) . . ?
C1 N1 Mn1 119.6(3) . . ?
C10 N2 C6 116.2(4) . . ?
C10 N2 Mn1 122.8(3) . . ?
C6 N2 Mn1 121.0(3) . . ?
C15 N3 C11 115.8(4) . . ?
C15 N3 Mn1 120.5(3) . . ?
C11 N3 Mn1 123.5(2) . . ?
C16 N4 C20 115.7(4) . . ?
C16 N4 Mn1 124.0(2) . . ?
C20 N4 Mn1 120.4(3) . . ?
C28 N5 Mn1 152.0(3) . . ?
C27 N6 Mn1 159.1(4) . . ?
C29 N7 C33 115.5(3) . . ?
C29 N7 Mn2 123.2(2) . . ?
C33 N7 Mn2 120.5(2) . . ?
C38 N8 C34 115.6(3) . . ?
C38 N8 Mn2 121.5(2) . . ?
C34 N8 Mn2 122.9(2) . . ?
C43 N9 C39 116.0(3) . . ?
C43 N9 Mn2 122.0(3) . . ?
C39 N9 Mn2 121.8(2) . . ?
C48 N10 C44 117.5(3) . . ?
C48 N10 Mn2 117.9(2) . . ?
C44 N10 Mn2 123.9(2) . . ?
C55 N11 Mn2 152.2(3) . . ?
C56 N12 Mn2 168.8(3) . . ?
N1 C1 C2 122.6(4) . . ?
C3 C2 C1 120.8(5) . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 C23 116.9(5) . . ?
C4 C3 C23 126.2(5) . . ?
C5 C4 C3 119.1(5) . . ?
N1 C5 C4 124.4(4) . . ?
N2 C6 C7 123.0(4) . . ?
C8 C7 C6 120.4(5) . . ?
C7 C8 C9 116.9(5) . . ?
C7 C8 C24 120.7(4) . . ?
C9 C8 C24 122.4(5) . . ?
C8 C9 C10 118.8(5) . . ?
N2 C10 C9 124.7(4) . . ?
N3 C11 C12 123.8(4) . . ?
C13 C12 C11 121.2(4) . . ?
C12 C13 C14 114.5(4) . . ?
C12 C13 C21 124.8(4) . . ?
C14 C13 C21 120.7(4) . . ?
C13 C14 C15 121.5(3) . . ?
N3 C15 C14 123.2(4) . . ?
N4 C16 C17 124.7(3) . . ?
C16 C17 C18 119.6(4) . . ?
C19 C18 C17 116.4(4) . . ?
C19 C18 C25 121.2(3) . . ?
C17 C18 C25 122.3(4) . . ?
C20 C19 C18 120.0(3) . . ?
N4 C20 C19 123.6(4) . . ?
C13 C21 C26 112.3(4) . 2_756 ?
C23 C22 C24 109.5(4) . 2_646 ?
C22 C23 C3 104.9(4) . . ?
C8 C24 C22 108.7(4) . 2_656 ?
C18 C25 C26 112.3(4) . . ?
C25 C26 C21 114.7(4) . 2_746 ?
N6 C27 S1 177.6(4) . . ?
N5 C28 S2 179.2(4) . . ?
N7 C29 C30 124.5(3) . . ?
C29 C30 C31 120.8(3) . . ?
C30 C31 C32 114.8(3) . . ?
C30 C31 C49 123.9(3) . . ?
C32 C31 C49 121.3(3) . . ?
C33 C32 C31 121.0(3) . . ?
N7 C33 C32 123.4(3) . . ?
N8 C34 C35 124.7(3) . . ?
C34 C35 C36 119.2(4) . . ?
C37 C36 C35 116.0(4) . . ?
C37 C36 C50 120.9(3) . . ?
C35 C36 C50 123.1(3) . . ?
C38 C37 C36 120.1(3) . . ?
N8 C38 C37 124.3(4) . . ?
N9 C39 C40 123.4(3) . . ?
C41 C40 C39 120.7(4) . . ?
C40 C41 C42 115.2(4) . . ?
C40 C41 C52 123.0(4) . . ?
C42 C41 C52 121.9(3) . . ?
C43 C42 C41 121.1(4) . . ?
N9 C43 C42 123.5(4) . . ?
N10 C44 C45 124.2(4) . . ?
C44 C45 C46 119.4(4) . . ?
C45 C46 C47 116.2(3) . . ?
C45 C46 C54 122.2(4) . . ?
C47 C46 C54 121.6(3) . . ?
C46 C47 C48 122.2(3) . . ?
N10 C48 C47 120.3(4) . . ?
C31 C49 C51 113.4(3) . 2_757 ?
C51 C50 C36 112.0(4) . . ?
C50 C51 C49 114.8(3) . 2_747 ?
C53 C52 C41 114.3(3) . . ?
C52 C53 C54 112.9(3) . 2_647 ?
C46 C54 C53 114.4(3) . 2_657 ?
N11 C55 S3 179.4(2) . . ?
N12 C56 S4 178.2(4) . . ?
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 N6 2.167(3) . ?
Mn1 N5 2.192(3) . ?
Mn1 N3 2.264(3) . ?
Mn1 N2 2.285(4) . ?
Mn1 N1 2.293(3) . ?
Mn1 N4 2.303(4) . ?
Mn2 N12 2.186(3) . ?
Mn2 N11 2.211(3) . ?
Mn2 N8 2.278(3) . ?
Mn2 N10 2.279(3) . ?
Mn2 N7 2.300(3) . ?
Mn2 N9 2.302(3) . ?
S1 C27 1.602(4) . ?
S2 C28 1.605(4) . ?
S3 C55 1.622(4) . ?
S4 C56 1.625(4) . ?
N1 C5 1.311(5) . ?
N1 C1 1.331(5) . ?
N2 C10 1.317(5) . ?
N2 C6 1.331(5) . ?
N3 C15 1.314(4) . ?
N3 C11 1.315(5) . ?
N4 C16 1.325(5) . ?
N4 C20 1.339(4) . ?
N5 C28 1.163(5) . ?
N6 C27 1.150(5) . ?
N7 C29 1.328(4) . ?
N7 C33 1.332(3) . ?
N8 C38 1.314(4) . ?
N8 C34 1.322(4) . ?
N9 C43 1.324(4) . ?
N9 C39 1.326(4) . ?
N10 C48 1.340(4) . ?
N10 C44 1.346(5) . ?
N11 C55 1.144(4) . ?
N12 C56 1.128(4) . ?
C1 C2 1.356(6) . ?
C2 C3 1.343(7) . ?
C3 C4 1.387(7) . ?
C3 C23 1.600(7) . ?
C4 C5 1.342(6) . ?
C6 C7 1.373(6) . ?
C7 C8 1.371(6) . ?
C8 C9 1.376(6) . ?
C8 C24 1.514(7) . ?
C9 C10 1.377(6) . ?
C11 C12 1.370(6) . ?
C12 C13 1.362(5) . ?
C13 C14 1.367(6) . ?
C13 C21 1.499(6) . ?
C14 C15 1.374(6) . ?
C16 C17 1.360(6) . ?
C17 C18 1.392(5) . ?
C18 C19 1.375(6) . ?
C18 C25 1.499(6) . ?
C19 C20 1.373(6) . ?
C21 C26 1.528(7) 2_756 ?
C22 C23 1.365(7) . ?
C22 C24 1.616(6) 2_646 ?
C24 C22 1.616(6) 2_656 ?
C25 C26 1.504(7) . ?
C26 C21 1.528(7) 2_746 ?
C29 C30 1.363(5) . ?
C30 C31 1.378(4) . ?
C31 C32 1.384(5) . ?
C31 C49 1.508(5) . ?
C32 C33 1.373(5) . ?
C34 C35 1.374(5) . ?
C35 C36 1.383(5) . ?
C36 C37 1.377(5) . ?
C36 C50 1.518(5) . ?
C37 C38 1.372(5) . ?
C39 C40 1.379(5) . ?
C40 C41 1.372(5) . ?
C41 C42 1.374(5) . ?
C41 C52 1.519(5) . ?
C42 C43 1.368(5) . ?
C44 C45 1.365(5) . ?
C45 C46 1.381(5) . ?
C46 C47 1.385(5) . ?
C46 C54 1.509(5) . ?
C47 C48 1.387(5) . ?
C49 C51 1.524(5) 2_757 ?
C50 C51 1.517(6) . ?
C51 C49 1.524(5) 2_747 ?
C52 C53 1.470(5) . ?
C53 C54 1.542(5) 2_647 ?
C54 C53 1.542(5) 2_657 ?
