# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Myoung Soo Lah'
_publ_contact_author_email       MSLAH@HANYANG.AC.KR

_publ_section_title              
;
2D Layered Metal-Organic Frameworks Built Using a
Hexanuclear Metallamacrocycle and an Octanuclear Metallamacrocycle as
Supramolecular Building Blocks
;
loop_
_publ_author_name
'Myoung Soo Lah.'
'Dohyun Moon.'
'Jiheh Song.'

# Attachment 'mslah_rev.cif'

data_mslah
_database_code_depnum_ccdc_archive 'CCDC 697383'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Mn6C92H102N18O20,C8H18N2O2,C4N1O1,O1
_chemical_formula_sum            'C104 H120 Mn6 N21 O24'
_chemical_formula_weight         2377.85

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   16.675(3)
_cell_length_b                   28.710(6)
_cell_length_c                   23.663(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.23(3)
_cell_angle_gamma                90.00
_cell_volume                     11148(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11692
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      30.40

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4932
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_process_details   'HKL2000 Scalepack'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.80000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Fixed gap multiple wiggler beamline'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39781
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         30.40
_reflns_number_total             11692
_reflns_number_gt                10901
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'ORTEP3,Diamond 3'
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1120P)²+25.6089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11692
_refine_ls_number_parameters     718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mn1A Mn 0.33732(2) -0.133620(15) 0.487864(19) 0.03259(13) Uani 1 1 d . . .
O1A O 0.26776(12) -0.16524(7) 0.43031(10) 0.0393(5) Uani 1 1 d . . .
O2A O 0.17067(12) -0.02829(7) 0.43512(9) 0.0365(4) Uani 1 1 d . A .
O3A O 0.40132(12) -0.09232(7) 0.54252(9) 0.0377(4) Uani 1 1 d . . .
N1A N 0.27638(14) -0.07628(8) 0.46961(11) 0.0343(5) Uani 1 1 d . . .
N2A N 0.31030(14) -0.03698(8) 0.50124(11) 0.0351(5) Uani 1 1 d . A .
N3A N 0.25683(16) -0.15674(9) 0.55154(12) 0.0383(5) Uani 1 1 d . . .
N4A N 0.08927(17) -0.29992(9) 0.85610(11) 0.0409(6) Uani 1 1 d . . .
C1A C 0.19950(17) -0.15091(10) 0.39734(13) 0.0343(6) Uani 1 1 d . . .
C2A C 0.16574(16) -0.10576(10) 0.39927(12) 0.0323(5) Uani 1 1 d . . .
C3A C 0.09163(18) -0.09549(11) 0.36264(13) 0.0389(6) Uani 1 1 d . . .
H3A H 0.0689 -0.0652 0.3636 0.047 Uiso 1 1 calc R . .
C4A C 0.0515(2) -0.12820(12) 0.32561(14) 0.0433(7) Uani 1 1 d . . .
H4A H 0.0011 -0.1206 0.3017 0.052 Uiso 1 1 calc R . .
C5A C 0.08472(19) -0.17226(12) 0.32324(14) 0.0432(7) Uani 1 1 d . . .
H5A H 0.0577 -0.1948 0.2972 0.052 Uiso 1 1 calc R . .
C6A C 0.15723(19) -0.18340(11) 0.35878(14) 0.0401(6) Uani 1 1 d . . .
H6A H 0.1790 -0.2138 0.3571 0.048 Uiso 1 1 calc R . .
C7A C 0.20525(16) -0.06823(10) 0.43614(12) 0.0325(5) Uani 1 1 d . . .
C8A C 0.37542(17) -0.04941(10) 0.53749(14) 0.0371(6) Uani 1 1 d . . .
C9A C 0.4224(2) -0.01321(12) 0.57540(16) 0.0495(8) Uani 1 1 d . . .
H9A1 H 0.4110 0.0179 0.5578 0.059 Uiso 1 1 calc R . .
H9A2 H 0.4815 -0.0194 0.5791 0.059 Uiso 1 1 calc R . .
C10A C 0.3984(4) -0.0138(2) 0.6352(2) 0.0931(18) Uani 1 1 d . . .
H10A H 0.3388 -0.0147 0.6311 0.140 Uiso 1 1 calc R . .
H10B H 0.4191 0.0143 0.6563 0.140 Uiso 1 1 calc R . .
H10C H 0.4218 -0.0414 0.6563 0.140 Uiso 1 1 calc R . .
C11A C 0.2408(2) -0.20186(11) 0.55470(15) 0.0442(7) Uani 1 1 d . . .
H11A H 0.2654 -0.2225 0.5315 0.053 Uiso 1 1 calc R . .
C12A C 0.1915(2) -0.22060(11) 0.58880(15) 0.0437(7) Uani 1 1 d . . .
H12A H 0.1819 -0.2532 0.5887 0.052 Uiso 1 1 calc R . .
C13A C 0.1550(2) -0.19101(12) 0.62411(15) 0.0439(7) Uani 1 1 d . . .
C14A C 0.1691(2) -0.14340(12) 0.62006(15) 0.0449(7) Uani 1 1 d . . .
H14A H 0.1444 -0.1219 0.6422 0.054 Uiso 1 1 calc R . .
C15A C 0.2195(2) -0.12787(11) 0.58339(15) 0.0430(7) Uani 1 1 d . . .
H15A H 0.2281 -0.0953 0.5806 0.052 Uiso 1 1 calc R . .
C16A C 0.1097(2) -0.21091(13) 0.66816(16) 0.0495(8) Uani 1 1 d . . .
H16A H 0.0833 -0.2406 0.6542 0.059 Uiso 1 1 calc R . .
H16B H 0.0669 -0.1889 0.6754 0.059 Uiso 1 1 calc R . .
C17A C 0.1713(2) -0.21914(14) 0.72365(17) 0.0546(9) Uani 1 1 d . . .
H17A H 0.2188 -0.2361 0.7141 0.065 Uiso 1 1 calc R . .
H17B H 0.1908 -0.1886 0.7400 0.065 Uiso 1 1 calc R . .
C18A C 0.1375(2) -0.24641(13) 0.76870(16) 0.0486(8) Uani 1 1 d . . .
C19A C 0.1207(3) -0.29330(15) 0.76172(17) 0.0616(10) Uani 1 1 d . . .
H19A H 0.1257 -0.3083 0.7267 0.074 Uiso 1 1 calc R . .
C20A C 0.0965(3) -0.31867(14) 0.80573(16) 0.0576(9) Uani 1 1 d . . .
H20A H 0.0846 -0.3508 0.7997 0.069 Uiso 1 1 calc R . .
C21A C 0.1029(2) -0.25419(11) 0.86166(15) 0.0457(7) Uani 1 1 d . . .
H21A H 0.0965 -0.2399 0.8968 0.055 Uiso 1 1 calc R . .
C22A C 0.1257(2) -0.22637(12) 0.81972(16) 0.0497(8) Uani 1 1 d . . .
H22A H 0.1333 -0.1938 0.8258 0.060 Uiso 1 1 calc R . .
Mn2B Mn 0.22077(2) 0.022285(15) 0.486049(19) 0.03260(13) Uani 1 1 d . . .
O1B O 0.17560(14) 0.00454(8) 0.54974(10) 0.0424(5) Uani 1 1 d . A .
O2B O 0.29995(13) 0.13202(7) 0.59522(9) 0.0380(5) Uani 1 1 d . A .
O3B O 0.28002(12) 0.04781(7) 0.42966(9) 0.0364(4) Uani 1 1 d . A .
N1B N 0.27773(14) 0.07328(8) 0.52954(11) 0.0339(5) Uani 1 1 d . A .
N2B N 0.33501(14) 0.09702(8) 0.50214(10) 0.0336(5) Uani 1 1 d . . .
C1B C 0.16760(18) 0.02982(11) 0.59556(13) 0.0386(6) Uani 1 1 d . . .
C2B C 0.20742(17) 0.07251(10) 0.61067(13) 0.0352(6) Uani 1 1 d . A .
C3B C 0.19674(19) 0.09532(12) 0.66130(14) 0.0407(6) Uani 1 1 d . . .
H3B H 0.2247 0.1237 0.6718 0.049 Uiso 1 1 calc R A .
C4B C 0.1460(2) 0.07706(13) 0.69632(14) 0.0466(7) Uani 1 1 d . A .
H4B H 0.1390 0.0927 0.7305 0.056 Uiso 1 1 calc R . .
C5B C 0.1060(2) 0.03577(14) 0.68067(15) 0.0495(8) Uani 1 1 d . . .
H5B H 0.0708 0.0232 0.7042 0.059 Uiso 1 1 calc R A .
C6B C 0.1159(2) 0.01223(13) 0.63164(15) 0.0459(7) Uani 1 1 d . A .
H6B H 0.0876 -0.0162 0.6220 0.055 Uiso 1 1 calc R . .
C7B C 0.26464(17) 0.09365(10) 0.57748(12) 0.0338(6) Uani 1 1 d . . .
C8B C 0.33005(17) 0.08076(10) 0.44991(13) 0.0349(6) Uani 1 1 d . A .
C9B C 0.38156(19) 0.10125(11) 0.41011(14) 0.0399(6) Uani 1 1 d . . .
H9B1 H 0.4064 0.0758 0.3909 0.048 Uiso 1 1 calc R A .
H9B2 H 0.4262 0.1198 0.4327 0.048 Uiso 1 1 calc R . .
C10B C 0.3311(2) 0.13248(13) 0.36450(16) 0.0504(8) Uani 1 1 d . A .
H10D H 0.2859 0.1144 0.3428 0.076 Uiso 1 1 calc R . .
H10E H 0.3658 0.1441 0.3382 0.076 Uiso 1 1 calc R . .
H10F H 0.3093 0.1588 0.3833 0.076 Uiso 1 1 calc R . .
O41B O 0.11184(13) 0.06428(8) 0.45367(11) 0.0449(5) Uani 1 1 d . A 1
N31B N 0.02603(19) 0.10876(11) 0.49270(14) 0.0522(7) Uani 1 1 d . A 1
C11B C 0.0909(2) 0.10330(13) 0.46798(16) 0.0499(8) Uani 1 1 d . A 1
C12B C 0.1392(3) 0.14693(15) 0.4595(2) 0.0658(11) Uani 1 1 d . A 1
H12D H 0.1664 0.1586 0.4969 0.099 Uiso 1 1 calc R A 1
H12E H 0.1021 0.1708 0.4403 0.099 Uiso 1 1 calc R A 1
H12F H 0.1801 0.1395 0.4358 0.099 Uiso 1 1 calc R A 1
C13B C 0.0011(3) 0.15253(14) 0.5155(2) 0.0629(10) Uani 1 1 d . A 1
H13A H 0.0314 0.1783 0.5021 0.094 Uiso 1 1 calc R A 1
H13B H 0.0126 0.1515 0.5576 0.094 Uiso 1 1 calc R A 1
H13C H -0.0574 0.1572 0.5022 0.094 Uiso 1 1 calc R A 1
C14B C -0.0204(2) 0.06697(15) 0.50205(19) 0.0584(9) Uani 1 1 d . A 1
H14D H -0.0009 0.0405 0.4821 0.088 Uiso 1 1 calc R A 1
H14E H -0.0784 0.0722 0.4870 0.088 Uiso 1 1 calc R A 1
H14F H -0.0130 0.0603 0.5433 0.088 Uiso 1 1 calc R A 1
Mn3C Mn 0.39672(2) 0.152111(15) 0.564081(19) 0.03276(13) Uani 1 1 d . . .
O1C O 0.35156(12) 0.20216(7) 0.51936(9) 0.0369(4) Uani 1 1 d . . .
O2C O 0.59070(12) 0.18718(7) 0.48387(10) 0.0369(4) Uani 1 1 d . . .
O3C O 0.46268(13) 0.10627(8) 0.61079(9) 0.0384(4) Uani 1 1 d . . .
N1C N 0.49989(14) 0.16081(8) 0.53813(11) 0.0333(5) Uani 1 1 d . . .
N2C N 0.56284(14) 0.13160(9) 0.56466(11) 0.0360(5) Uani 1 1 d . . .
C1C C 0.37618(17) 0.22227(10) 0.47424(13) 0.0346(6) Uani 1 1 d . A .
C2C C 0.45531(17) 0.21713(10) 0.46139(14) 0.0362(6) Uani 1 1 d . . .
C3C C 0.47357(19) 0.23873(11) 0.41156(15) 0.0426(7) Uani 1 1 d . A .
H3C H 0.5265 0.2352 0.4025 0.051 Uiso 1 1 calc R . .
C4C C 0.4161(2) 0.26495(13) 0.37563(16) 0.0488(8) Uani 1 1 d . . .
H4C H 0.4289 0.2783 0.3416 0.059 Uiso 1 1 calc R A .
C5C C 0.3395(2) 0.27146(12) 0.38991(16) 0.0482(8) Uani 1 1 d . A .
H5C H 0.3005 0.2905 0.3664 0.058 Uiso 1 1 calc R . .
C6C C 0.31962(18) 0.25022(11) 0.43848(14) 0.0412(7) Uani 1 1 d . . .
H6C H 0.2669 0.2547 0.4475 0.049 Uiso 1 1 calc R A .
C7C C 0.51824(17) 0.18767(10) 0.49576(13) 0.0350(6) Uani 1 1 d . A .
C8C C 0.53697(18) 0.10496(10) 0.60169(13) 0.0365(6) Uani 1 1 d . A .
C9C C 0.5953(2) 0.07161(12) 0.63670(14) 0.0432(7) Uani 1 1 d . . .
H9C1 H 0.6510 0.0774 0.6293 0.052 Uiso 1 1 calc R A .
H9C2 H 0.5800 0.0393 0.6248 0.052 Uiso 1 1 calc R . .
C10C C 0.5946(4) 0.0770(2) 0.70070(19) 0.0848(16) Uani 1 1 d . A .
H10G H 0.6203 0.1066 0.7142 0.127 Uiso 1 1 calc R . .
H10H H 0.6250 0.0512 0.7217 0.127 Uiso 1 1 calc R . .
H10I H 0.5383 0.0766 0.7073 0.127 Uiso 1 1 calc R . .
O1S O 0.1317(2) 0.89908(15) 0.74177(16) 0.0871(11) Uani 1 1 d . . .
N1S N 0.2090(2) 0.96000(14) 0.77528(15) 0.0658(9) Uani 1 1 d . . .
C1S C 0.1439(3) 0.9337(2) 0.77439(19) 0.0702(12) Uani 1 1 d . . .
C2S C 0.0855(3) 0.9479(3) 0.8129(2) 0.0889(18) Uani 1 1 d . . .
H2S1 H 0.0586 0.9771 0.7988 0.133 Uiso 1 1 calc R . .
H2S2 H 0.1154 0.9524 0.8521 0.133 Uiso 1 1 calc R . .
H2S3 H 0.0444 0.9235 0.8128 0.133 Uiso 1 1 calc R . .
C3S C 0.2656(3) 0.9497(2) 0.7369(2) 0.0754(13) Uani 1 1 d . . .
H3S1 H 0.2515 0.9196 0.7180 0.113 Uiso 1 1 calc R . .
H3S2 H 0.3212 0.9482 0.7589 0.113 Uiso 1 1 calc R . .
H3S3 H 0.2623 0.9742 0.7077 0.113 Uiso 1 1 calc R . .
C4S C 0.2285(4) 1.00150(17) 0.81086(19) 0.0741(13) Uani 1 1 d . . .
H4S1 H 0.1840 1.0079 0.8318 0.111 Uiso 1 1 calc R . .
H4S2 H 0.2355 1.0282 0.7863 0.111 Uiso 1 1 calc R . .
H4S3 H 0.2790 0.9963 0.8383 0.111 Uiso 1 1 calc R . .
O2S O 1.0000 0.73287(16) 0.2500 0.0840(14) Uani 1 2 d S . .
N2S N 0.9788(5) 0.6583(3) 0.2306(4) 0.071(2) Uani 0.50 1 d P . .
C5S C 1.0248(5) 0.6920(3) 0.2620(4) 0.060(2) Uani 0.50 1 d P . .
C6S C 0.9046(4) 0.6739(3) 0.1917(3) 0.102(2) Uani 1 1 d . . .
C7S C 1.0000 0.6079(3) 0.2500 0.146(6) Uani 1 2 d S . .
O1W O 0.0000 0.8489(3) 0.7500 0.231(7) Uani 1 2 d S . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1A O1A 1.861(2) . ?
Mn1A O3A 1.930(2) . ?
Mn1A N1A 1.942(2) . ?
Mn1A O2C 1.992(2) 5_656 ?
Mn1A N2C 2.248(3) 5_656 ?
Mn1A N3A 2.287(3) . ?
O1A C1A 1.326(4) . ?
O2A C7A 1.282(3) . ?
O2A Mn2B 1.975(2) . ?
O3A C8A 1.304(4) . ?
N1A C7A 1.324(4) . ?
N1A N2A 1.415(3) . ?
N2A C8A 1.308(4) . ?
N2A Mn2B 2.250(2) . ?
N3A C11A 1.328(4) . ?
N3A C15A 1.345(4) . ?
N4A C20A 1.333(5) . ?
N4A C21A 1.335(4) . ?
N4A Mn3C 2.316(3) 4_546 ?
C1A C6A 1.404(4) . ?
C1A C2A 1.417(4) . ?
C2A C3A 1.409(4) . ?
C2A C7A 1.467(4) . ?
C3A C4A 1.375(4) . ?
C4A C5A 1.386(5) . ?
C5A C6A 1.382(5) . ?
C8A C9A 1.499(4) . ?
C9A C10A 1.537(7) . ?
C11A C12A 1.360(5) . ?
C12A C13A 1.404(5) . ?
C13A C14A 1.393(5) . ?
C13A C16A 1.505(5) . ?
C14A C15A 1.385(5) . ?
C16A C17A 1.535(5) . ?
C17A C18A 1.510(5) . ?
C18A C19A 1.379(6) . ?
C18A C22A 1.382(5) . ?
C19A C20A 1.388(5) . ?
C21A C22A 1.379(5) . ?
Mn2B O1B 1.871(2) . ?
Mn2B N1B 1.938(3) . ?
Mn2B O3B 1.940(2) . ?
Mn2B O41B 2.201(2) . ?
O1B C1B 1.331(4) . ?
O2B C7B 1.284(4) . ?
O2B Mn3C 1.975(2) . ?
O3B C8B 1.296(4) . ?
N1B C7B 1.328(4) . ?
N1B N2B 1.420(3) . ?
N2B C8B 1.310(4) . ?
N2B Mn3C 2.274(2) . ?
C1B C2B 1.409(4) . ?
C1B C6B 1.410(4) . ?
C2B C3B 1.404(4) . ?
C2B C7B 1.470(4) . ?
C3B C4B 1.388(5) . ?
C4B C5B 1.378(6) . ?
C5B C6B 1.378(5) . ?
C8B C9B 1.503(4) . ?
C9B C10B 1.534(5) . ?
O41B C11B 1.238(4) . ?
N31B C11B 1.328(5) . ?
N31B C13B 1.457(5) . ?
N31B C14B 1.466(5) . ?
C11B C12B 1.521(5) . ?
Mn3C O1C 1.862(2) . ?
Mn3C O3C 1.932(2) . ?
Mn3C N1C 1.943(2) . ?
Mn3C N4A 2.316(3) 4_556 ?
O1C C1C 1.341(4) . ?
O2C C7C 1.288(3) . ?
O2C Mn1A 1.992(2) 5_656 ?
O3C C8C 1.295(4) . ?
N1C C7C 1.343(4) . ?
N1C N2C 1.402(3) . ?
N2C C8C 1.293(4) . ?
N2C Mn1A 2.248(3) 5_656 ?
C1C C6C 1.402(4) . ?
C1C C2C 1.413(4) . ?
C2C C3C 1.413(5) . ?
C2C C7C 1.475(4) . ?
C3C C4C 1.385(5) . ?
C4C C5C 1.392(5) . ?
C5C C6C 1.392(5) . ?
C8C C9C 1.504(4) . ?
C9C C10C 1.524(5) . ?
O1S C1S 1.252(6) . ?
N1S C1S 1.320(7) . ?
N1S C3S 1.452(6) . ?
N1S C4S 1.462(6) . ?
C1S C2S 1.504(6) . ?
O2S C5S 1.259(9) . ?
O2S C5S 1.259(9) 2_755 ?
N2S C5S 0.988(10) 2_755 ?
N2S N2S 1.054(15) 2_755 ?
N2S C5S 1.370(10) . ?
N2S C6S 1.475(9) . ?
N2S C7S 1.539(11) . ?
C5S C5S 0.916(17) 2_755 ?
C5S N2S 0.989(10) 2_755 ?
C5S C6S 1.549(10) 2_755 ?
C6S C5S 1.549(10) 2_755 ?
C7S N2S 1.539(11) 2_755 ?

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
O1A Mn1A O3A 171.26(9) . . ?
O1A Mn1A N1A 90.99(10) . . ?
O3A Mn1A N1A 80.42(10) . . ?
O1A Mn1A O2C 97.43(9) . 5_656 ?
O3A Mn1A O2C 91.19(9) . 5_656 ?
N1A Mn1A O2C 171.55(10) . 5_656 ?
O1A Mn1A N2C 91.98(10) . 5_656 ?
O3A Mn1A N2C 88.80(9) . 5_656 ?
N1A Mn1A N2C 105.35(10) . 5_656 ?
O2C Mn1A N2C 75.19(9) 5_656 5_656 ?
O1A Mn1A N3A 88.75(10) . . ?
O3A Mn1A N3A 93.22(10) . . ?
N1A Mn1A N3A 92.72(10) . . ?
O2C Mn1A N3A 86.78(9) 5_656 . ?
N2C Mn1A N3A 161.89(9) 5_656 . ?
C1A O1A Mn1A 129.61(19) . . ?
C7A O2A Mn2B 120.40(18) . . ?
C8A O3A Mn1A 112.61(18) . . ?
C7A N1A N2A 114.1(2) . . ?
C7A N1A Mn1A 131.2(2) . . ?
N2A N1A Mn1A 114.46(17) . . ?
C8A N2A N1A 109.7(2) . . ?
C8A N2A Mn2B 139.6(2) . . ?
N1A N2A Mn2B 109.09(16) . . ?
C11A N3A C15A 116.9(3) . . ?
C11A N3A Mn1A 117.9(2) . . ?
C15A N3A Mn1A 125.1(2) . . ?
C20A N4A C21A 116.4(3) . . ?
C20A N4A Mn3C 118.5(2) . 4_546 ?
C21A N4A Mn3C 120.9(2) . 4_546 ?
O1A C1A C6A 117.1(3) . . ?
O1A C1A C2A 124.7(3) . . ?
C6A C1A C2A 118.2(3) . . ?
C3A C2A C1A 118.8(3) . . ?
C3A C2A C7A 117.7(3) . . ?
C1A C2A C7A 123.5(2) . . ?
C4A C3A C2A 121.6(3) . . ?
C3A C4A C5A 119.8(3) . . ?
C6A C5A C4A 120.0(3) . . ?
C5A C6A C1A 121.7(3) . . ?
O2A C7A N1A 121.3(3) . . ?
O2A C7A C2A 119.5(2) . . ?
N1A C7A C2A 119.2(2) . . ?
O3A C8A N2A 122.7(3) . . ?
O3A C8A C9A 118.1(3) . . ?
N2A C8A C9A 119.2(3) . . ?
C8A C9A C10A 110.4(4) . . ?
N3A C11A C12A 124.6(3) . . ?
C11A C12A C13A 119.0(3) . . ?
C14A C13A C12A 117.2(3) . . ?
C14A C13A C16A 122.1(3) . . ?
C12A C13A C16A 120.5(3) . . ?
C15A C14A C13A 119.2(3) . . ?
N3A C15A C14A 123.1(3) . . ?
C13A C16A C17A 108.0(3) . . ?
C18A C17A C16A 114.0(3) . . ?
C19A C18A C22A 117.0(3) . . ?
C19A C18A C17A 121.0(4) . . ?
C22A C18A C17A 121.9(3) . . ?
C18A C19A C20A 120.1(4) . . ?
N4A C20A C19A 122.9(4) . . ?
N4A C21A C22A 124.2(3) . . ?
C21A C22A C18A 119.2(3) . . ?
O1B Mn2B N1B 90.43(10) . . ?
O1B Mn2B O3B 169.76(10) . . ?
N1B Mn2B O3B 79.54(9) . . ?
O1B Mn2B O2A 95.98(10) . . ?
N1B Mn2B O2A 173.44(10) . . ?
O3B Mn2B O2A 94.01(9) . . ?
O1B Mn2B O41B 90.23(10) . . ?
N1B Mn2B O41B 93.86(10) . . ?
O3B Mn2B O41B 92.48(9) . . ?
O2A Mn2B O41B 87.53(9) . . ?
O1B Mn2B N2A 90.92(10) . . ?
N1B Mn2B N2A 103.75(10) . . ?
O3B Mn2B N2A 89.49(9) . . ?
O2A Mn2B N2A 74.83(9) . . ?
O41B Mn2B N2A 162.34(9) . . ?
C1B O1B Mn2B 128.4(2) . . ?
C7B O2B Mn3C 119.09(18) . . ?
C8B O3B Mn2B 113.24(18) . . ?
C7B N1B N2B 113.9(2) . . ?
C7B N1B Mn2B 130.3(2) . . ?
N2B N1B Mn2B 115.21(18) . . ?
C8B N2B N1B 108.9(2) . . ?
C8B N2B Mn3C 143.3(2) . . ?
N1B N2B Mn3C 107.67(16) . . ?
O1B C1B C2B 124.8(3) . . ?
O1B C1B C6B 117.3(3) . . ?
C2B C1B C6B 118.0(3) . . ?
C3B C2B C1B 119.8(3) . . ?
C3B C2B C7B 117.1(3) . . ?
C1B C2B C7B 123.0(3) . . ?
C4B C3B C2B 121.1(3) . . ?
C5B C4B C3B 118.8(3) . . ?
C6B C5B C4B 121.6(3) . . ?
C5B C6B C1B 120.8(3) . . ?
O2B C7B N1B 121.4(3) . . ?
O2B C7B C2B 118.9(3) . . ?
N1B C7B C2B 119.7(3) . . ?
O3B C8B N2B 122.5(3) . . ?
O3B C8B C9B 117.1(3) . . ?
N2B C8B C9B 120.3(3) . . ?
C8B C9B C10B 111.5(3) . . ?
C11B O41B Mn2B 130.9(2) . . ?
C11B N31B C13B 125.0(3) . . ?
C11B N31B C14B 117.6(3) . . ?
C13B N31B C14B 117.2(3) . . ?
O41B C11B N31B 121.2(4) . . ?
O41B C11B C12B 121.9(3) . . ?
N31B C11B C12B 116.9(3) . . ?
O1C Mn3C O3C 169.24(9) . . ?
O1C Mn3C N1C 90.72(10) . . ?
O3C Mn3C N1C 79.76(10) . . ?
O1C Mn3C O2B 99.36(9) . . ?
O3C Mn3C O2B 90.43(9) . . ?
N1C Mn3C O2B 169.53(9) . . ?
O1C Mn3C N2B 94.55(9) . . ?
O3C Mn3C N2B 92.37(9) . . ?
N1C Mn3C N2B 102.14(9) . . ?
O2B Mn3C N2B 74.41(9) . . ?
O1C Mn3C N4A 88.66(10) . 4_556 ?
O3C Mn3C N4A 88.50(10) . 4_556 ?
N1C Mn3C N4A 102.40(10) . 4_556 ?
O2B Mn3C N4A 80.80(9) . 4_556 ?
N2B Mn3C N4A 155.20(9) . 4_556 ?
C1C O1C Mn3C 129.39(17) . . ?
C7C O2C Mn1A 117.87(19) . 5_656 ?
C8C O3C Mn3C 112.89(19) . . ?
C7C N1C N2C 115.2(2) . . ?
C7C N1C Mn3C 129.9(2) . . ?
N2C N1C Mn3C 114.60(18) . . ?
C8C N2C N1C 110.1(2) . . ?
C8C N2C Mn1A 139.3(2) . 5_656 ?
N1C N2C Mn1A 107.83(17) . 5_656 ?
O1C C1C C6C 117.3(3) . . ?
O1C C1C C2C 123.8(3) . . ?
C6C C1C C2C 118.9(3) . . ?
C3C C2C C1C 118.8(3) . . ?
C3C C2C C7C 118.3(3) . . ?
C1C C2C C7C 122.8(3) . . ?
C4C C3C C2C 121.5(3) . . ?
C3C C4C C5C 119.2(3) . . ?
C4C C5C C6C 120.4(3) . . ?
C5C C6C C1C 121.0(3) . . ?
O2C C7C N1C 120.3(3) . . ?
O2C C7C C2C 119.3(3) . . ?
N1C C7C C2C 120.5(2) . . ?
N2C C8C O3C 122.6(3) . . ?
N2C C8C C9C 119.3(3) . . ?
O3C C8C C9C 118.1(3) . . ?
C8C C9C C10C 111.4(3) . . ?
C1S N1S C3S 119.8(4) . . ?
C1S N1S C4S 125.0(4) . . ?
C3S N1S C4S 115.1(4) . . ?
O1S C1S N1S 120.5(4) . . ?
O1S C1S C2S 122.4(5) . . ?
N1S C1S C2S 117.0(5) . . ?
C5S O2S C5S 42.7(8) . 2_755 ?
C5S N2S N2S 84.2(8) 2_755 2_755 ?
C5S N2S C5S 42.0(8) 2_755 . ?
N2S N2S C5S 45.9(5) 2_755 . ?
C5S N2S C6S 75.0(7) 2_755 . ?
N2S N2S C6S 154.4(11) 2_755 . ?
C5S N2S C6S 116.7(7) . . ?
C5S N2S C7S 152.4(10) 2_755 . ?
N2S N2S C7S 70.0(3) 2_755 . ?
C5S N2S C7S 115.2(6) . . ?
C6S N2S C7S 126.5(6) . . ?
C5S C5S N2S 91.9(7) 2_755 2_755 ?
C5S C5S O2S 68.7(4) 2_755 . ?
N2S C5S O2S 157.6(10) 2_755 . ?
C5S C5S N2S 46.2(5) 2_755 . ?
N2S C5S N2S 49.9(8) 2_755 . ?
O2S C5S N2S 114.0(7) . . ?
C5S C5S C6S 158.0(8) 2_755 2_755 ?
N2S C5S C6S 66.9(7) 2_755 2_755 ?
O2S C5S C6S 130.5(7) . 2_755 ?
N2S C5S C6S 115.3(7) . 2_755 ?
N2S C6S C5S 38.1(4) . 2_755 ?
N2S C7S N2S 40.0(6) 2_755 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.40
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.096

#===END

data_net3
_database_code_depnum_ccdc_archive 'CCDC 697384'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H132 Mn8 N24 O28'
_chemical_formula_weight         2798.02

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/ncc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   26.988(3)
_cell_length_b                   26.988(3)
_cell_length_c                   29.158(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21238(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      1.51
_cell_measurement_theta_max      22.00

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5776
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7923
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42577
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         22.00
_reflns_number_total             6531
_reflns_number_gt                2882
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1536P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6531
_refine_ls_number_parameters     401
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.2243
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.888
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.97086(4) 0.71755(4) 0.07689(4) 0.0865(5) Uani 1 1 d . . .
O1A O 1.0294(2) 0.7163(2) 0.0420(2) 0.1051(18) Uani 1 1 d . . .
O2A O 0.94639(19) 0.5911(2) -0.00118(19) 0.0967(16) Uani 1 1 d . . .
O3A O 0.90766(18) 0.7093(2) 0.10690(17) 0.0863(15) Uani 1 1 d . . .
N1A N 0.9471(2) 0.6600(2) 0.0464(2) 0.0765(18) Uani 1 1 d . . .
N2A N 0.9003(2) 0.6410(2) 0.0615(2) 0.0735(17) Uani 1 1 d . . .
N3A N 1.0058(3) 0.6729(3) 0.1361(3) 0.120(3) Uani 1 1 d . . .
C1A C 1.0419(4) 0.6863(4) 0.0089(4) 0.111(3) Uani 1 1 d . . .
C2A C 1.0873(4) 0.6962(4) -0.0119(5) 0.161(5) Uani 1 1 d . . .
H2A H 1.1061 0.7238 -0.0018 0.194 Uiso 1 1 calc R . .
C3A C 1.1050(5) 0.6683(5) -0.0452(6) 0.198(7) Uani 1 1 d . . .
H3A H 1.1346 0.6784 -0.0602 0.238 Uiso 1 1 calc R . .
C4A C 1.0812(4) 0.6235(5) -0.0597(5) 0.184(5) Uani 1 1 d . . .
H4A H 1.0958 0.6016 -0.0814 0.220 Uiso 1 1 calc R . .
C5A C 1.0349(4) 0.6143(3) -0.0396(4) 0.130(4) Uani 1 1 d . . .
H5A H 1.0158 0.5867 -0.0493 0.156 Uiso 1 1 calc R . .
C6A C 1.0172(3) 0.6449(4) -0.0062(3) 0.098(3) Uani 1 1 d . . .
C7A C 0.9668(3) 0.6322(4) 0.0153(3) 0.089(3) Uani 1 1 d . . .
C8A C 0.8839(3) 0.6699(3) 0.0921(3) 0.077(2) Uani 1 1 d . A .
C9A C 0.8336(3) 0.6575(4) 0.1137(3) 0.104(3) Uani 1 1 d D . .
C10A C 0.8016(7) 0.6984(7) 0.1227(8) 0.130(11) Uani 0.46(2) 1 d PD A 1
C20A C 0.8370(7) 0.6432(7) 0.1624(5) 0.134(10) Uani 0.54(2) 1 d PD A 2
C11A C 1.0439(4) 0.6918(4) 0.1614(4) 0.169(5) Uani 1 1 d . . .
H11A H 1.0570 0.7231 0.1527 0.203 Uiso 1 1 calc R . .
C12A C 1.0642(5) 0.6686(5) 0.1983(5) 0.221(7) Uani 1 1 d . . .
H12A H 1.0909 0.6837 0.2142 0.265 Uiso 1 1 calc R . .
C13A C 1.0461(6) 0.6224(6) 0.2130(5) 0.213(7) Uani 1 1 d D . .
C14A C 1.0087(4) 0.6027(4) 0.1832(4) 0.162(5) Uani 1 1 d . . .
H14A H 0.9966 0.5702 0.1891 0.194 Uiso 1 1 calc R . .
C15A C 0.9902(4) 0.6276(4) 0.1476(3) 0.135(4) Uani 1 1 d . . .
H15A H 0.9649 0.6125 0.1298 0.162 Uiso 1 1 calc R . .
C16A C 1.0664(4) 0.5987(3) 0.2583(4) 0.165(5) Uani 1 1 d D . .
H16A H 1.0828 0.6237 0.2781 0.198 Uiso 1 1 calc R . .
H16B H 1.0398 0.5820 0.2759 0.198 Uiso 1 1 calc R . .
Mn2 Mn 0.88750(4) 0.56541(4) 0.03128(4) 0.0890(5) Uani 1 1 d . . .
O1B O 0.9257(2) 0.5368(2) 0.0768(2) 0.115(2) Uani 1 1 d . . .
O2B O 0.7765(2) 0.50789(18) 0.11222(17) 0.0944(16) Uani 1 1 d . . .
O3B O 0.8389(2) 0.5931(2) -0.01057(17) 0.0961(17) Uani 1 1 d . . .
O4B O 0.8860(3) 0.5003(3) -0.0114(3) 0.188(4) Uani 1 1 d . . .
N1B N 0.8270(2) 0.5442(2) 0.0614(2) 0.0732(17) Uani 1 1 d . . .
N2B N 0.7830(2) 0.5590(2) 0.0386(2) 0.0772(17) Uani 1 1 d . . .
N3B N 0.8783(6) 0.4321(6) -0.0535(5) 0.263(6) Uiso 1 1 d D . .
C1B C 0.9120(4) 0.5091(3) 0.1114(4) 0.107(3) Uani 1 1 d . . .
C2B C 0.9486(4) 0.4880(4) 0.1400(4) 0.128(3) Uani 1 1 d . . .
H2B H 0.9825 0.4927 0.1325 0.153 Uiso 1 1 calc R . .
C3B C 0.9367(6) 0.4608(4) 0.1785(4) 0.145(4) Uani 1 1 d . . .
H3B H 0.9626 0.4491 0.1976 0.175 Uiso 1 1 calc R . .
C4B C 0.8890(6) 0.4503(5) 0.1899(4) 0.165(5) Uani 1 1 d . . .
H4B H 0.8817 0.4295 0.2154 0.198 Uiso 1 1 calc R . .
C5B C 0.8525(4) 0.4700(4) 0.1643(4) 0.130(4) Uani 1 1 d . . .
H5B H 0.8190 0.4641 0.1726 0.157 Uiso 1 1 calc R . .
C6B C 0.8629(4) 0.4992(3) 0.1254(3) 0.095(3) Uani 1 1 d . . .
C7B C 0.8207(3) 0.5181(3) 0.0985(3) 0.079(2) Uani 1 1 d . . .
C8B C 0.7937(3) 0.5833(3) 0.0016(3) 0.080(2) Uani 1 1 d . B .
C9B C 0.7518(4) 0.6055(6) -0.0271(4) 0.130(4) Uani 1 1 d D . .
C10B C 0.7487(9) 0.6606(8) -0.0220(9) 0.163(15) Uani 0.48(3) 1 d PD B 1
C20B C 0.7530(12) 0.5769(15) -0.0696(9) 0.32(3) Uani 0.52(3) 1 d PD B 2
C11B C 0.9062(7) 0.4751(6) -0.0332(6) 0.176(6) Uiso 1 1 d . . .
C12B C 0.9487(6) 0.4704(5) -0.0611(5) 0.204(6) Uiso 1 1 d . . .
C13B C 0.8865(5) 0.3935(5) -0.0875(5) 0.201(5) Uiso 1 1 d D . .
C14B C 0.8287(7) 0.4314(7) -0.0283(6) 0.245(7) Uiso 1 1 d D . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1A 1.879(6) . ?
Mn1 N1A 1.900(7) . ?
Mn1 O3A 1.930(5) . ?
Mn1 O2B 1.981(5) 3_655 ?
Mn1 N2B 2.241(6) 3_655 ?
Mn1 N3A 2.307(7) . ?
O1A C1A 1.304(10) . ?
O2A C7A 1.329(10) . ?
O2A Mn2 1.975(5) . ?
O3A C8A 1.316(9) . ?
N1A C7A 1.291(10) . ?
N1A N2A 1.434(7) . ?
N2A C8A 1.264(8) . ?
N2A Mn2 2.250(7) . ?
N3A C15A 1.337(10) . ?
N3A C11A 1.363(11) . ?
C1A C6A 1.376(12) . ?
C1A C2A 1.394(12) . ?
C2A C3A 1.317(14) . ?
C3A C4A 1.433(15) . ?
C4A C5A 1.405(12) . ?
C5A C6A 1.362(11) . ?
C6A C7A 1.535(11) . ?
C8A C9A 1.533(11) . ?
C9A C10A 1.427(15) . ?
C9A C20A 1.472(13) . ?
C11A C12A 1.360(13) . ?
C12A C13A 1.407(15) . ?
C13A C14A 1.435(14) . ?
C13A C16A 1.567(9) . ?
C14A C15A 1.333(12) . ?
C16A C16A 1.324(19) 7_545 ?
Mn2 O1B 1.850(6) . ?
Mn2 N1B 1.940(6) . ?
Mn2 O3B 1.941(5) . ?
Mn2 O4B 2.154(9) . ?
O1B C1B 1.308(10) . ?
O2B C7B 1.287(8) . ?
O2B Mn1 1.981(5) 4_565 ?
O3B C8B 1.297(8) . ?
O4B C11B 1.078(15) . ?
N1B C7B 1.303(8) . ?
N1B N2B 1.419(7) . ?
N2B C8B 1.295(9) . ?
N2B Mn1 2.241(6) 4_565 ?
N3B C13B 1.454(13) . ?
N3B C11B 1.505(18) . ?
N3B C14B 1.525(14) . ?
C1B C6B 1.410(11) . ?
C1B C2B 1.414(12) . ?
C2B C3B 1.377(13) . ?
C3B C4B 1.359(14) . ?
C4B C5B 1.347(12) . ?
C5B C6B 1.409(11) . ?
C6B C7B 1.474(10) . ?
C8B C9B 1.528(12) . ?
C9B C20B 1.461(18) . ?
C9B C10B 1.496(16) . ?
C11B C12B 1.413(18) . ?

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
O1A Mn1 N1A 90.9(3) . . ?
O1A Mn1 O3A 170.6(3) . . ?
N1A Mn1 O3A 79.7(3) . . ?
O1A Mn1 O2B 93.0(3) . 3_655 ?
N1A Mn1 O2B 175.9(3) . 3_655 ?
O3A Mn1 O2B 96.4(2) . 3_655 ?
O1A Mn1 N2B 92.6(2) . 3_655 ?
N1A Mn1 N2B 106.8(2) . 3_655 ?
O3A Mn1 N2B 89.9(2) . 3_655 ?
O2B Mn1 N2B 74.3(2) 3_655 3_655 ?
O1A Mn1 N3A 93.0(3) . . ?
N1A Mn1 N3A 93.5(3) . . ?
O3A Mn1 N3A 87.8(2) . . ?
O2B Mn1 N3A 84.9(3) 3_655 . ?
N2B Mn1 N3A 158.8(3) 3_655 . ?
C1A O1A Mn1 129.0(6) . . ?
C7A O2A Mn2 116.9(5) . . ?
C8A O3A Mn1 112.0(5) . . ?
C7A N1A N2A 111.7(7) . . ?
C7A N1A Mn1 131.7(6) . . ?
N2A N1A Mn1 116.4(5) . . ?
C8A N2A N1A 107.8(7) . . ?
C8A N2A Mn2 141.4(6) . . ?
N1A N2A Mn2 109.8(4) . . ?
C15A N3A C11A 116.3(8) . . ?
C15A N3A Mn1 122.5(6) . . ?
C11A N3A Mn1 121.2(7) . . ?
O1A C1A C6A 128.1(9) . . ?
O1A C1A C2A 115.6(10) . . ?
C6A C1A C2A 116.2(10) . . ?
C3A C2A C1A 122.1(12) . . ?
C2A C3A C4A 122.4(11) . . ?
C5A C4A C3A 115.2(11) . . ?
C6A C5A C4A 120.3(10) . . ?
C5A C6A C1A 123.4(9) . . ?
C5A C6A C7A 117.9(9) . . ?
C1A C6A C7A 118.7(9) . . ?
N1A C7A O2A 124.7(7) . . ?
N1A C7A C6A 121.4(9) . . ?
O2A C7A C6A 113.9(9) . . ?
N2A C8A O3A 124.0(8) . . ?
N2A C8A C9A 117.8(8) . . ?
O3A C8A C9A 118.2(8) . . ?
C10A C9A C20A 93.7(13) . . ?
C10A C9A C8A 116.3(11) . . ?
C20A C9A C8A 113.5(10) . . ?
C12A C11A N3A 124.0(10) . . ?
C11A C12A C13A 120.7(11) . . ?
C12A C13A C14A 112.8(9) . . ?
C12A C13A C16A 119.9(12) . . ?
C14A C13A C16A 127.3(12) . . ?
C15A C14A C13A 123.3(10) . . ?
C14A C15A N3A 122.6(10) . . ?
C16A C16A C13A 100.9(13) 7_545 . ?
O1B Mn2 N1B 91.2(3) . . ?
O1B Mn2 O3B 171.3(2) . . ?
N1B Mn2 O3B 80.2(2) . . ?
O1B Mn2 O2A 92.4(3) . . ?
N1B Mn2 O2A 175.9(3) . . ?
O3B Mn2 O2A 96.2(2) . . ?
O1B Mn2 O4B 94.9(3) . . ?
N1B Mn2 O4B 90.3(3) . . ?
O3B Mn2 O4B 86.4(3) . . ?
O2A Mn2 O4B 91.4(3) . . ?
O1B Mn2 N2A 90.7(2) . . ?
N1B Mn2 N2A 102.7(2) . . ?
O3B Mn2 N2A 90.1(2) . . ?
O2A Mn2 N2A 75.3(2) . . ?
O4B Mn2 N2A 165.8(3) . . ?
C1B O1B Mn2 129.3(6) . . ?
C7B O2B Mn1 121.4(5) . 4_565 ?
C8B O3B Mn2 112.7(5) . . ?
C11B O4B Mn2 147.7(13) . . ?
C7B N1B N2B 115.7(6) . . ?
C7B N1B Mn2 130.2(6) . . ?
N2B N1B Mn2 114.1(4) . . ?
C8B N2B N1B 110.3(6) . . ?
C8B N2B Mn1 140.7(6) . 4_565 ?
N1B N2B Mn1 108.9(4) . 4_565 ?
C13B N3B C11B 138.0(17) . . ?
C13B N3B C14B 117.0(16) . . ?
C11B N3B C14B 105.0(15) . . ?
O1B C1B C6B 126.6(9) . . ?
O1B C1B C2B 119.1(10) . . ?
C6B C1B C2B 114.1(10) . . ?
C3B C2B C1B 122.1(10) . . ?
C4B C3B C2B 122.2(11) . . ?
C5B C4B C3B 118.2(11) . . ?
C4B C5B C6B 121.5(10) . . ?
C5B C6B C1B 121.7(9) . . ?
C5B C6B C7B 117.8(9) . . ?
C1B C6B C7B 120.4(9) . . ?
O2B C7B N1B 119.6(8) . . ?
O2B C7B C6B 118.5(8) . . ?
N1B C7B C6B 121.8(8) . . ?
N2B C8B O3B 122.7(8) . . ?
N2B C8B C9B 119.3(8) . . ?
O3B C8B C9B 117.8(7) . . ?
C20B C9B C10B 128(2) . . ?
C20B C9B C8B 103.8(17) . . ?
C10B C9B C8B 112.1(12) . . ?
O4B C11B C12B 143.8(19) . . ?
O4B C11B N3B 117.7(18) . . ?
C12B C11B N3B 96.3(15) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.076

# Attachment 'network_3_synchron.cif'

data_p8_70te
_database_code_depnum_ccdc_archive 'CCDC 706581'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H132 Mn8 N24 O28'
_chemical_formula_weight         2798.02

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/ncc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   26.804(4)
_cell_length_b                   26.804(4)
_cell_length_c                   29.874(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21464(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7857
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      30.37

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5776
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_process_details   'HKL2000 Scalepack'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.90000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'bending magnet beamline'
_diffrn_radiation_monochromator  'Pt coated Si double crystal monochromator'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96898
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         30.37
_reflns_number_total             7857
_reflns_number_gt                6838
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'ORTEP3,Diamond 3'
_computing_publication_material  WinGX

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7857
_refine_ls_number_parameters     307
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1264
_refine_ls_wR_factor_ref         0.4309
_refine_ls_wR_factor_gt          0.4210
_refine_ls_goodness_of_fit_ref   2.086
_refine_ls_restrained_S_all      2.226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1A Mn 0.02792(3) 0.21730(3) 0.42053(3) 0.1216(6) Uani 1 1 d . . .
O1A O -0.03019(15) 0.21615(16) 0.45508(19) 0.1447(15) Uani 1 1 d . A .
O2A O 0.05346(13) 0.09079(15) 0.49795(14) 0.1276(12) Uani 1 1 d . . .
O3A O 0.09148(14) 0.20837(15) 0.39113(13) 0.1247(11) Uani 1 1 d . A .
N1A N 0.05176(13) 0.15901(15) 0.45114(15) 0.1105(12) Uani 1 1 d . A .
N2A N 0.09846(9) 0.14059(9) 0.43581(11) 0.1095(11) Uani 1 1 d . . .
C1A C -0.04311(9) 0.18802(9) 0.49049(11) 0.153(3) Uani 1 1 d R A .
C2A C -0.01621(9) 0.14559(9) 0.50202(11) 0.144(2) Uani 1 1 d R . .
C3A C -0.03555(9) 0.11211(9) 0.53303(11) 0.174(3) Uani 1 1 d R A .
H3A H -0.0176 0.0837 0.5407 0.209 Uiso 1 1 calc R . .
C4A C -0.08179(9) 0.12105(9) 0.55250(11) 0.232(6) Uani 1 1 d R . .
H4A H -0.0947 0.0987 0.5732 0.278 Uiso 1 1 calc R . .
C5A C -0.10869(9) 0.16348(9) 0.54097(11) 0.280(9) Uani 1 1 d R A .
H5A H -0.1396 0.1695 0.5540 0.337 Uiso 1 1 calc R . .
C6A C -0.08935(9) 0.19697(9) 0.50996(11) 0.204(4) Uani 1 1 d R . .
H6A H -0.1074 0.2254 0.5022 0.245 Uiso 1 1 calc R . .
C7A C 0.03154(19) 0.1305(2) 0.4824(2) 0.1216(16) Uani 1 1 d . A .
C8A C 0.1157(2) 0.1703(2) 0.4050(2) 0.1229(17) Uani 1 1 d . A .
C9A C 0.1659(2) 0.1575(3) 0.3844(2) 0.1428(19) Uani 1 1 d D . .
C10A C 0.1623(7) 0.1409(7) 0.3373(5) 0.193(5) Uiso 0.60 1 d PD A 1
C20A C 0.19527(18) 0.19785(18) 0.36962(14) 0.185(7) Uiso 0.40 1 d PD A 2
N31A N -0.00218(18) 0.17930(18) 0.35351(14) 0.1058(19) Uiso 0.50 1 d PR A 1
C11A C 0.01607(18) 0.13220(18) 0.34295(14) 0.130(3) Uiso 0.50 1 d PR A 1
C12A C -0.00560(18) 0.10484(18) 0.30854(14) 0.131(3) Uiso 0.50 1 d PR A 1
C13A C -0.04551(18) 0.12457(18) 0.28469(14) 0.129(3) Uiso 0.50 1 d PRD A 1
C14A C -0.06376(18) 0.17166(18) 0.29525(14) 0.149(4) Uiso 0.50 1 d PR A 1
C15A C -0.04210(18) 0.19902(18) 0.32966(14) 0.118(3) Uiso 0.50 1 d PR A 1
C16A C -0.06223(18) 0.10349(17) 0.23734(13) 0.178(6) Uiso 0.50 1 d PD A 1
N32A N -0.01628(18) 0.16404(17) 0.37342(13) 0.121(2) Uiso 0.50 1 d PR A 2
C21A C 0.00110(18) 0.11708(17) 0.36131(13) 0.113(2) Uiso 0.50 1 d PR A 2
C22A C -0.02148(18) 0.09127(17) 0.32641(13) 0.143(4) Uiso 0.50 1 d PR A 2
C23A C -0.06144(18) 0.11241(17) 0.30361(13) 0.185(6) Uiso 0.50 1 d PRD A 2
C24A C -0.07882(18) 0.15937(17) 0.31572(13) 0.177(6) Uiso 0.50 1 d PR A 2
C25A C -0.05624(18) 0.18518(17) 0.35062(13) 0.135(3) Uiso 0.50 1 d PR A 2
C26A C -0.10163(18) 0.07829(17) 0.27494(13) 0.209(8) Uiso 0.50 1 d PRD A 2
Mn2B Mn 0.11223(3) 0.06463(3) 0.46560(3) 0.1225(6) Uani 1 1 d . A .
O1B O 0.07465(16) 0.03469(17) 0.42189(18) 0.1557(18) Uani 1 1 d . . .
O2B O 0.22394(15) 0.00736(16) 0.38528(15) 0.1391(14) Uani 1 1 d . . .
O3B O 0.16126(12) 0.09375(15) 0.50583(12) 0.1241(11) Uani 1 1 d . . .
N1B N 0.17351(15) 0.04364(15) 0.43619(17) 0.1180(13) Uani 1 1 d . . .
N2B N 0.21707(15) 0.05942(15) 0.45725(14) 0.1118(12) Uani 1 1 d . A .
C1B C 0.0875(3) 0.0080(3) 0.3867(3) 0.163(3) Uani 1 1 d . A .
C2B C 0.1372(3) -0.0011(2) 0.3741(3) 0.154(2) Uani 1 1 d . . .
C3B C 0.1468(2) -0.0320(2) 0.3375(2) 0.213(5) Uani 1 1 d . A .
H3B H 0.1797 -0.0402 0.3308 0.256 Uiso 1 1 calc R . .
C4B C 0.1087(2) -0.0508(2) 0.3109(2) 0.265(8) Uani 1 1 d R . .
H4B H 0.1163 -0.0692 0.2854 0.318 Uiso 1 1 calc R . .
C5B C 0.0592(2) -0.0420(2) 0.3223(2) 0.230(5) Uani 1 1 d R A .
H5B H 0.0337 -0.0546 0.3045 0.276 Uiso 1 1 calc R . .
C6B C 0.0478(2) -0.0145(2) 0.3604(2) 0.189(4) Uani 1 1 d R . .
H6B H 0.0148 -0.0104 0.3690 0.227 Uiso 1 1 calc R . .
C7B C 0.1795(2) 0.0179(2) 0.3983(2) 0.1288(17) Uani 1 1 d . A .
C8B C 0.20697(18) 0.0849(2) 0.49353(19) 0.1186(15) Uani 1 1 d . A .
C9B C 0.2494(2) 0.1071(3) 0.5204(2) 0.142(2) Uani 1 1 d D . .
C10B C 0.2588(10) 0.0758(9) 0.5614(7) 0.207(7) Uiso 0.50 1 d PD A 1
C20B C 0.2544(9) 0.1628(7) 0.5086(6) 0.198(7) Uiso 0.50 1 d PD A 2
O4B O 0.1128(3) -0.0012(3) 0.5089(3) 0.215(3) Uani 1 1 d . . .
N3B N 0.1268(14) -0.0668(12) 0.5473(11) 0.455(15) Uiso 1 1 d D . .
C11B C 0.0976(7) -0.0280(7) 0.5327(5) 0.227(5) Uiso 1 1 d D A .
C12B C 0.0526(5) -0.0254(5) 0.5578(4) 0.206(4) Uiso 1 1 d . . .
C13B C 0.1155(8) -0.1027(8) 0.5805(6) 0.260(7) Uiso 1 1 d . A .
C14B C 0.1738(11) -0.0730(9) 0.5207(8) 0.312(8) Uiso 1 1 d . A .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1A O1A 1.869(5) . ?
Mn1A N1A 1.920(5) . ?
Mn1A O3A 1.932(4) . ?
Mn1A O2B 1.973(4) 4 ?
Mn1A N2B 2.239(4) 4 ?
Mn1A N32A 2.329(4) . ?
Mn1A N31A 2.387(4) . ?
O1A C1A 1.344(6) . ?
O2A C7A 1.302(7) . ?
O2A Mn2B 1.977(3) . ?
O3A C8A 1.278(7) . ?
N1A C7A 1.323(8) . ?
N1A N2A 1.421(4) . ?
N2A C8A 1.302(8) . ?
N2A Mn2B 2.253(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3901 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.465(6) . ?
C3A C4A 1.3901 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C8A C9A 1.520(9) . ?
C9A C20A 1.409(8) . ?
C9A C10A 1.479(14) . ?
N31A C15A 1.3900 . ?
N31A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A C16A 1.588(6) . ?
C14A C15A 1.3900 . ?
C16A C16A 1.737(7) 8 ?
N32A C21A 1.3900 . ?
N32A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A C26A 1.6525 . ?
C24A C25A 1.3900 . ?
C26A C26A 1.733(7) 8 ?
Mn2B O1B 1.834(4) . ?
Mn2B O3B 1.944(4) . ?
Mn2B N1B 1.946(4) . ?
Mn2B O4B 2.188(8) . ?
O1B C1B 1.319(8) . ?
O2B C7B 1.284(7) . ?
O2B Mn1A 1.973(4) 3 ?
O3B C8B 1.301(6) . ?
N1B C7B 1.337(7) . ?
N1B N2B 1.392(6) . ?
N2B C8B 1.310(6) . ?
N2B Mn1A 2.238(4) 3 ?
C1B C2B 1.405(11) . ?
C1B C6B 1.452(8) . ?
C2B C3B 1.394(7) . ?
C2B C7B 1.437(10) . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C8B C9B 1.514(9) . ?
C9B C10B 1.506(17) . ?
C9B C20B 1.539(16) . ?
O4B C11B 1.088(17) . ?
N3B C11B 1.374(18) . ?
N3B C13B 1.41(3) . ?
N3B C14B 1.50(4) . ?
C11B C12B 1.421(19) . ?

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
O1A Mn1A N1A 90.1(2) . . ?
O1A Mn1A O3A 169.8(2) . . ?
N1A Mn1A O3A 79.75(17) . . ?
O1A Mn1A O2B 94.3(2) . 4 ?
N1A Mn1A O2B 175.4(2) . 4 ?
O3A Mn1A O2B 95.9(2) . 4 ?
O1A Mn1A N2B 93.24(18) . 4 ?
N1A Mn1A N2B 106.30(16) . 4 ?
O3A Mn1A N2B 89.29(15) . 4 ?
O2B Mn1A N2B 74.91(15) 4 4 ?
O1A Mn1A N32A 84.24(17) . . ?
N1A Mn1A N32A 87.60(16) . . ?
O3A Mn1A N32A 95.62(15) . . ?
O2B Mn1A N32A 91.42(15) 4 . ?
N2B Mn1A N32A 165.90(17) 4 . ?
O1A Mn1A N31A 100.05(19) . . ?
N1A Mn1A N31A 99.47(16) . . ?
O3A Mn1A N31A 82.17(16) . . ?
O2B Mn1A N31A 78.38(16) 4 . ?
N2B Mn1A N31A 150.92(17) 4 . ?
N32A Mn1A N31A 19.85(12) . . ?
C1A O1A Mn1A 131.2(3) . . ?
C7A O2A Mn2B 118.4(4) . . ?
C8A O3A Mn1A 113.5(4) . . ?
C7A N1A N2A 112.8(4) . . ?
C7A N1A Mn1A 132.1(3) . . ?
N2A N1A Mn1A 115.0(3) . . ?
C8A N2A N1A 109.1(4) . . ?
C8A N2A Mn2B 140.7(3) . . ?
N1A N2A Mn2B 109.3(2) . . ?
O1A C1A C2A 121.4(2) . . ?
O1A C1A C6A 117.5(2) . . ?
C2A C1A C6A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C7A 114.5(3) . . ?
C1A C2A C7A 125.4(3) . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
O2A C7A N1A 122.6(5) . . ?
O2A C7A C2A 118.5(5) . . ?
N1A C7A C2A 118.8(5) . . ?
O3A C8A N2A 122.5(5) . . ?
O3A C8A C9A 120.0(6) . . ?
N2A C8A C9A 117.5(5) . . ?
C20A C9A C10A 88.2(8) . . ?
C20A C9A C8A 116.5(6) . . ?
C10A C9A C8A 113.3(9) . . ?
C15A N31A C11A 120.0 . . ?
C15A N31A Mn1A 121.86(12) . . ?
C11A N31A Mn1A 117.32(12) . . ?
C12A C11A N31A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A C16A 115.2(3) . . ?
C12A C13A C16A 122.6(3) . . ?
C13A C14A C15A 120.0 . . ?
N31A C15A C14A 120.0 . . ?
C13A C16A C16A 91.0(3) . 8 ?
C21A N32A C25A 120.0 . . ?
C21A N32A Mn1A 122.81(13) . . ?
C25A N32A Mn1A 115.99(13) . . ?
C22A C21A N32A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A C26A 122.1 . . ?
C24A C23A C26A 114.7 . . ?
C25A C24A C23A 120.0 . . ?
C24A C25A N32A 120.0 . . ?
C23A C26A C26A 90.6(3) . 8 ?
O1B Mn2B O3B 170.72(17) . . ?
O1B Mn2B N1B 90.89(19) . . ?
O3B Mn2B N1B 79.90(15) . . ?
O1B Mn2B O2A 93.76(18) . . ?
O3B Mn2B O2A 95.39(15) . . ?
N1B Mn2B O2A 174.90(16) . . ?
O1B Mn2B O4B 94.1(3) . . ?
O3B Mn2B O4B 87.3(3) . . ?
N1B Mn2B O4B 91.7(2) . . ?
O2A Mn2B O4B 90.1(2) . . ?
O1B Mn2B N2A 91.39(19) . . ?
O3B Mn2B N2A 89.54(15) . . ?
N1B Mn2B N2A 102.79(16) . . ?
O2A Mn2B N2A 75.04(14) . . ?
O4B Mn2B N2A 164.5(2) . . ?
C1B O1B Mn2B 131.5(5) . . ?
C7B O2B Mn1A 121.2(4) . 3 ?
C8B O3B Mn2B 112.9(3) . . ?
C7B N1B N2B 116.1(4) . . ?
C7B N1B Mn2B 129.3(4) . . ?
N2B N1B Mn2B 114.6(3) . . ?
C8B N2B N1B 111.0(4) . . ?
C8B N2B Mn1A 139.9(4) . 3 ?
N1B N2B Mn1A 108.8(3) . 3 ?
O1B C1B C2B 123.7(6) . . ?
O1B C1B C6B 117.7(6) . . ?
C2B C1B C6B 118.5(6) . . ?
C3B C2B C1B 119.2(6) . . ?
C3B C2B C7B 117.2(6) . . ?
C1B C2B C7B 123.5(5) . . ?
C4B C3B C2B 121.8(4) . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C5B C6B C1B 120.1(4) . . ?
O2B C7B N1B 118.7(5) . . ?
O2B C7B C2B 120.1(5) . . ?
N1B C7B C2B 121.0(5) . . ?
O3B C8B N2B 121.5(5) . . ?
O3B C8B C9B 119.1(4) . . ?
N2B C8B C9B 119.2(4) . . ?
C10B C9B C8B 109.8(11) . . ?
C10B C9B C20B 135.4(14) . . ?
C8B C9B C20B 108.9(10) . . ?
C11B O4B Mn2B 156.3(12) . . ?
C11B N3B C13B 128(3) . . ?
C11B N3B C14B 113(3) . . ?
C13B N3B C14B 118(2) . . ?
O4B C11B N3B 120(3) . . ?
O4B C11B C12B 128.9(17) . . ?
N3B C11B C12B 111(2) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        30.37
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.072


