# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003



data_global

_publ_contact_author_email       GOLDBERG@POST.TAU.AC.IL

_publ_contact_author_name        'Prof Israel Goldberg'
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440
_publ_contact_author_address     
;
School of Chemistry
Tel-Aviv University
Ramat-Aviv
Tel-Aviv
69978
ISRAEL
;

_publ_section_title              
;
Self-assembly patterns of porphyrins in crystals.
Structures of hydrogen-bonding and coordination polymers of manganese
tetra(carboxyphenyl)porphyrin
;

loop_
_publ_author_name
'Israel Goldberg'
'Michaela Shmilovits'
'Mikki Vinodu'

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 221194'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C48 H27 N4 O8 Mn), 2(H2 O), (C2 H6 S O), (C6 H5 N O2)'
_chemical_formula_sum            'C56 H42 Mn N5 O13 S'
_chemical_formula_weight         1079.95

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9340(4)
_cell_length_b                   16.7600(5)
_cell_length_c                   24.6090(9)
_cell_angle_alpha                89.8590(15)
_cell_angle_beta                 89.5970(17)
_cell_angle_gamma                83.1110(17)
_cell_volume                     5295.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9243
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needles
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33356
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18427
_reflns_number_gt                9243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect, Nonius B.V.'
_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18427
_refine_ls_number_parameters     1268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.012

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 0.15459(4) 0.23390(4) 0.74630(2) 0.01733(17) Uani 1 1 d . . .
C1 C 0.3237(3) 0.3241(2) 0.79512(17) 0.0195(10) Uani 1 1 d . . .
C2 C 0.3486(3) 0.3639(2) 0.84362(17) 0.0216(10) Uani 1 1 d . . .
H2 H 0.4083 0.3908 0.8491 0.026 Uiso 1 1 calc R . .
C3 C 0.2734(3) 0.3568(2) 0.87997(18) 0.0239(11) Uani 1 1 d . . .
H3 H 0.2710 0.3762 0.9162 0.029 Uiso 1 1 calc R . .
C4 C 0.1963(3) 0.3141(2) 0.85428(16) 0.0191(10) Uani 1 1 d . . .
C5 C 0.1051(3) 0.2950(2) 0.87890(16) 0.0205(10) Uani 1 1 d . . .
C6 C 0.0297(3) 0.2563(2) 0.85187(16) 0.0208(10) Uani 1 1 d . . .
C7 C -0.0687(3) 0.2436(2) 0.87450(17) 0.0213(10) Uani 1 1 d . . .
H7 H -0.0941 0.2595 0.9096 0.026 Uiso 1 1 calc R . .
C8 C -0.1190(3) 0.2052(2) 0.83705(17) 0.0232(10) Uani 1 1 d . . .
H8 H -0.1862 0.1884 0.8412 0.028 Uiso 1 1 calc R . .
C9 C -0.0545(3) 0.1940(2) 0.79028(16) 0.0191(10) Uani 1 1 d . . .
C10 C -0.0812(3) 0.1563(2) 0.74253(16) 0.0188(10) Uani 1 1 d . . .
C11 C -0.0169(3) 0.1462(2) 0.69689(16) 0.0189(10) Uani 1 1 d . . .
C12 C -0.0397(3) 0.1047(2) 0.64820(17) 0.0225(10) Uani 1 1 d . . .
H12 H -0.1018 0.0814 0.6414 0.027 Uiso 1 1 calc R . .
C13 C 0.0422(3) 0.1043(2) 0.61365(17) 0.0241(11) Uani 1 1 d . . .
H13 H 0.0488 0.0802 0.5787 0.029 Uiso 1 1 calc R . .
C14 C 0.1175(3) 0.1476(2) 0.64027(17) 0.0230(10) Uani 1 1 d . . .
C15 C 0.2138(3) 0.1597(2) 0.61796(16) 0.0214(10) Uani 1 1 d . . .
C16 C 0.2851(3) 0.2030(2) 0.64324(16) 0.0190(10) Uani 1 1 d . . .
C17 C 0.3831(3) 0.2176(2) 0.62001(17) 0.0214(10) Uani 1 1 d . . .
H17 H 0.4105 0.1989 0.5858 0.026 Uiso 1 1 calc R . .
C18 C 0.4290(3) 0.2628(2) 0.65578(17) 0.0226(10) Uani 1 1 d . . .
H18 H 0.4942 0.2827 0.6509 0.027 Uiso 1 1 calc R . .
C19 C 0.3626(3) 0.2753(2) 0.70192(17) 0.0211(10) Uani 1 1 d . . .
C20 C 0.3853(3) 0.3158(2) 0.74909(16) 0.0186(10) Uani 1 1 d . . .
N21 N 0.2292(2) 0.29436(19) 0.80213(13) 0.0185(8) Uani 1 1 d . . .
N22 N 0.0378(2) 0.22632(18) 0.79944(13) 0.0164(8) Uani 1 1 d . . .
N23 N 0.0803(2) 0.17302(19) 0.69099(13) 0.0193(8) Uani 1 1 d . . .
N24 N 0.2728(2) 0.23890(19) 0.69365(13) 0.0186(8) Uani 1 1 d . . .
C25 C 0.0860(3) 0.3140(2) 0.93758(17) 0.0220(10) Uani 1 1 d . . .
C26 C 0.0800(3) 0.3918(3) 0.95701(18) 0.0295(11) Uani 1 1 d . . .
H26 H 0.0881 0.4349 0.9328 0.035 Uiso 1 1 calc R . .
C27 C 0.0621(3) 0.4071(3) 1.01258(18) 0.0302(11) Uani 1 1 d . . .
H27 H 0.0585 0.4607 1.0256 0.036 Uiso 1 1 calc R . .
C28 C 0.0497(3) 0.3462(3) 1.04833(18) 0.0277(11) Uani 1 1 d . . .
C29 C 0.0549(3) 0.2674(3) 1.02884(19) 0.0366(12) Uani 1 1 d . . .
H29 H 0.0456 0.2247 1.0532 0.044 Uiso 1 1 calc R . .
C30 C 0.0736(3) 0.2515(3) 0.97421(18) 0.0303(11) Uani 1 1 d . . .
H30 H 0.0780 0.1977 0.9614 0.036 Uiso 1 1 calc R . .
C31 C 0.0298(4) 0.3620(3) 1.1070(2) 0.0379(12) Uani 1 1 d . . .
C32 C -0.1828(3) 0.1234(2) 0.74081(16) 0.0185(10) Uani 1 1 d . . .
C33 C -0.2559(3) 0.1508(2) 0.70145(16) 0.0214(10) Uani 1 1 d . . .
H33 H -0.2399 0.1899 0.6757 0.026 Uiso 1 1 calc R . .
C34 C -0.3516(3) 0.1214(2) 0.69946(16) 0.0214(10) Uani 1 1 d . . .
H34 H -0.3998 0.1394 0.6718 0.026 Uiso 1 1 calc R . .
C35 C -0.3774(3) 0.0651(2) 0.73817(17) 0.0198(10) Uani 1 1 d . . .
C36 C -0.3053(3) 0.0375(2) 0.77716(17) 0.0245(11) Uani 1 1 d . . .
H36 H -0.3220 -0.0004 0.8035 0.029 Uiso 1 1 calc R . .
C37 C -0.2077(3) 0.0655(2) 0.77778(17) 0.0257(11) Uani 1 1 d . . .
H37 H -0.1576 0.0447 0.8038 0.031 Uiso 1 1 calc R . .
C38 C -0.4819(3) 0.0371(2) 0.73778(18) 0.0231(10) Uani 1 1 d . . .
C39 C 0.2438(3) 0.1246(3) 0.56332(16) 0.0237(11) Uani 1 1 d . . .
C40 C 0.3211(3) 0.0618(3) 0.55773(17) 0.0271(11) Uani 1 1 d . . .
H40 H 0.3513 0.0363 0.5893 0.032 Uiso 1 1 calc R . .
C41 C 0.3563(3) 0.0344(3) 0.50678(17) 0.0288(11) Uani 1 1 d . . .
H41 H 0.4112 -0.0085 0.5039 0.035 Uiso 1 1 calc R . .
C42 C 0.3116(3) 0.0694(3) 0.46014(17) 0.0245(11) Uani 1 1 d . . .
C43 C 0.2286(4) 0.1314(3) 0.46511(17) 0.0324(12) Uani 1 1 d . . .
H43 H 0.1955 0.1546 0.4335 0.039 Uiso 1 1 calc R . .
C44 C 0.1954(3) 0.1584(3) 0.51621(18) 0.0323(12) Uani 1 1 d . . .
H44 H 0.1393 0.2002 0.5195 0.039 Uiso 1 1 calc R . .
C45 C 0.3516(3) 0.0485(3) 0.40526(18) 0.0243(11) Uani 1 1 d . . .
C46 C 0.4888(3) 0.3489(2) 0.74900(17) 0.0209(10) Uani 1 1 d . . .
C47 C 0.5741(3) 0.3066(3) 0.77500(18) 0.0269(11) Uani 1 1 d . . .
H47 H 0.5651 0.2612 0.7970 0.032 Uiso 1 1 calc R . .
C48 C 0.6721(3) 0.3313(2) 0.76844(17) 0.0250(11) Uani 1 1 d . . .
H48 H 0.7308 0.3014 0.7848 0.030 Uiso 1 1 calc R . .
C49 C 0.6850(3) 0.3994(2) 0.73811(17) 0.0201(10) Uani 1 1 d . . .
C50 C 0.5994(3) 0.4441(3) 0.71456(18) 0.0280(11) Uani 1 1 d . . .
H50 H 0.6078 0.4914 0.6945 0.034 Uiso 1 1 calc R . .
C51 C 0.5008(3) 0.4186(3) 0.72064(18) 0.0311(12) Uani 1 1 d . . .
H51 H 0.4417 0.4493 0.7052 0.037 Uiso 1 1 calc R . .
C52 C 0.7931(3) 0.4206(3) 0.72754(17) 0.0218(10) Uani 1 1 d . . .
O1 O 0.0195(2) 0.43692(18) 1.12026(12) 0.0340(8) Uani 1 1 d . . .
HO1 H 0.0129 0.4457 1.1578 0.042(14) Uiso 1 1 d R . .
O2 O 0.0187(4) 0.3079(2) 1.13918(15) 0.0737(13) Uani 1 1 d . . .
O3 O -0.5254(2) 0.02117(18) 0.78069(12) 0.0312(8) Uani 1 1 d . . .
O4 O -0.5245(2) 0.03022(16) 0.69063(11) 0.0221(7) Uani 1 1 d . . .
O5 O 0.4305(2) -0.01049(17) 0.40419(12) 0.0283(7) Uani 1 1 d . . .
HO5 H 0.4593 -0.0157 0.3711 0.07(2) Uiso 1 1 d R . .
O6 O 0.3164(2) 0.08230(18) 0.36405(12) 0.0355(8) Uani 1 1 d . . .
O7 O 0.7964(2) 0.48425(17) 0.69648(12) 0.0271(7) Uani 1 1 d . . .
HO7 H 0.8525 0.5172 0.6998 0.26(5) Uiso 1 1 d R . .
O8 O 0.8697(2) 0.37967(18) 0.74526(13) 0.0368(8) Uani 1 1 d . . .
Mn1A Mn 0.34310(4) 0.27021(4) 0.25074(2) 0.01691(17) Uani 1 1 d . . .
C1A C 0.1363(3) 0.2279(2) 0.29606(17) 0.0201(10) Uani 1 1 d . . .
C2A C 0.0695(3) 0.2407(2) 0.34304(16) 0.0209(10) Uani 1 1 d . . .
H2A H 0.0042 0.2211 0.3481 0.025 Uiso 1 1 calc R . .
C3A C 0.1160(3) 0.2852(2) 0.37822(16) 0.0203(10) Uani 1 1 d . . .
H3A H 0.0900 0.3028 0.4129 0.024 Uiso 1 1 calc R . .
C4A C 0.2138(3) 0.3016(2) 0.35354(16) 0.0180(9) Uani 1 1 d . . .
C5A C 0.2853(3) 0.3442(2) 0.37938(16) 0.0202(10) Uani 1 1 d . . .
C6A C 0.3822(3) 0.3557(2) 0.35672(16) 0.0184(10) Uani 1 1 d . . .
C7A C 0.4580(3) 0.3965(2) 0.38367(16) 0.0206(10) Uani 1 1 d . . .
H7A H 0.4523 0.4189 0.4192 0.025 Uiso 1 1 calc R . .
C8A C 0.5386(3) 0.3973(2) 0.34946(17) 0.0220(10) Uani 1 1 d . . .
H8A H 0.6005 0.4208 0.3563 0.026 Uiso 1 1 calc R . .
C9A C 0.5156(3) 0.3564(2) 0.30030(16) 0.0165(9) Uani 1 1 d . . .
C10A C 0.5786(3) 0.3471(2) 0.25431(17) 0.0186(10) Uani 1 1 d . . .
C11A C 0.5542(3) 0.3100(2) 0.20626(16) 0.0160(9) Uani 1 1 d . . .
C12A C 0.6179(3) 0.2991(2) 0.15837(16) 0.0180(9) Uani 1 1 d . . .
H12A H 0.6852 0.3154 0.1537 0.022 Uiso 1 1 calc R . .
C13A C 0.5652(3) 0.2617(2) 0.12128(17) 0.0216(10) Uani 1 1 d . . .
H13A H 0.5878 0.2482 0.0853 0.026 Uiso 1 1 calc R . .
C14A C 0.4688(3) 0.2457(2) 0.14579(16) 0.0183(10) Uani 1 1 d . . .
C15A C 0.3946(3) 0.2050(2) 0.11973(16) 0.0183(10) Uani 1 1 d . . .
C16A C 0.3033(3) 0.1862(2) 0.14480(17) 0.0203(10) Uani 1 1 d . . .
C17A C 0.2305(3) 0.1393(2) 0.11944(17) 0.0220(10) Uani 1 1 d . . .
H17A H 0.2358 0.1170 0.0839 0.026 Uiso 1 1 calc R . .
C18A C 0.1535(3) 0.1332(2) 0.15587(17) 0.0225(10) Uani 1 1 d . . .
H18A H 0.0948 0.1051 0.1507 0.027 Uiso 1 1 calc R . .
C19A C 0.1760(3) 0.1766(2) 0.20403(17) 0.0194(10) Uani 1 1 d . . .
C20A C 0.1134(3) 0.1858(2) 0.24982(17) 0.0191(10) Uani 1 1 d . . .
N21A N 0.2251(2) 0.26587(19) 0.30335(13) 0.0184(8) Uani 1 1 d . . .
N22A N 0.4180(2) 0.33162(19) 0.30610(13) 0.0171(8) Uani 1 1 d . . .
N23A N 0.4619(2) 0.27568(18) 0.19774(13) 0.0180(8) Uani 1 1 d . . .
N24A N 0.2699(2) 0.20754(19) 0.19614(13) 0.0175(8) Uani 1 1 d . . .
C25A C 0.2572(3) 0.3779(3) 0.43458(17) 0.0232(10) Uani 1 1 d . . .
C26A C 0.1784(3) 0.4401(3) 0.44054(18) 0.0276(11) Uani 1 1 d . . .
H26A H 0.1474 0.4653 0.4090 0.033 Uiso 1 1 calc R . .
C27A C 0.1428(3) 0.4674(3) 0.49161(17) 0.0282(11) Uani 1 1 d . . .
H27A H 0.0874 0.5098 0.4949 0.034 Uiso 1 1 calc R . .
C28A C 0.1905(3) 0.4310(3) 0.53822(17) 0.0235(10) Uani 1 1 d . . .
C29A C 0.2723(4) 0.3710(3) 0.53191(19) 0.0336(12) Uani 1 1 d . . .
H29A H 0.3060 0.3472 0.5632 0.040 Uiso 1 1 calc R . .
C30A C 0.3062(3) 0.3449(3) 0.48115(18) 0.0338(12) Uani 1 1 d . . .
H30A H 0.3635 0.3040 0.4778 0.041 Uiso 1 1 calc R . .
C31A C 0.1494(3) 0.4525(3) 0.59352(18) 0.0249(10) Uani 1 1 d . . .
C32A C 0.6847(3) 0.3773(2) 0.25697(16) 0.0184(10) Uani 1 1 d . . .
C33A C 0.7546(3) 0.3489(2) 0.29760(16) 0.0204(10) Uani 1 1 d . . .
H33A H 0.7356 0.3105 0.3232 0.025 Uiso 1 1 calc R . .
C34A C 0.8504(3) 0.3758(2) 0.30097(17) 0.0210(10) Uani 1 1 d . . .
H34A H 0.8962 0.3571 0.3295 0.025 Uiso 1 1 calc R . .
C35A C 0.8809(3) 0.4295(2) 0.26342(16) 0.0192(10) Uani 1 1 d . . .
C36A C 0.8123(3) 0.4583(2) 0.22253(17) 0.0238(10) Uani 1 1 d . . .
H36A H 0.8328 0.4952 0.1963 0.029 Uiso 1 1 calc R . .
C37A C 0.7139(3) 0.4332(2) 0.21999(16) 0.0204(10) Uani 1 1 d . . .
H37A H 0.6665 0.4544 0.1928 0.024 Uiso 1 1 calc R . .
C38A C 0.9899(3) 0.4541(2) 0.26614(17) 0.0209(10) Uani 1 1 d . . .
C39A C 0.4109(3) 0.1825(2) 0.06164(16) 0.0200(10) Uani 1 1 d . . .
C40A C 0.3422(3) 0.2215(3) 0.02287(18) 0.0310(11) Uani 1 1 d . . .
H40A H 0.2902 0.2635 0.0337 0.037 Uiso 1 1 calc R . .
C41A C 0.3515(4) 0.1977(3) -0.03183(18) 0.0343(12) Uani 1 1 d . . .
H41A H 0.3040 0.2227 -0.0578 0.041 Uiso 1 1 calc R . .
C42A C 0.4287(3) 0.1384(2) -0.04847(17) 0.0222(10) Uani 1 1 d . . .
C43A C 0.4966(3) 0.1009(3) -0.01075(17) 0.0282(11) Uani 1 1 d . . .
H43A H 0.5502 0.0604 -0.0220 0.034 Uiso 1 1 calc R . .
C44A C 0.4866(3) 0.1227(3) 0.04398(18) 0.0307(11) Uani 1 1 d . . .
H44A H 0.5329 0.0957 0.0697 0.037 Uiso 1 1 calc R . .
C45A C 0.4331(4) 0.1160(3) -0.10688(19) 0.0333(12) Uani 1 1 d . . .
C46A C 0.0115(3) 0.1515(2) 0.25047(17) 0.0205(10) Uani 1 1 d . . .
C47A C -0.0758(3) 0.1949(2) 0.22709(18) 0.0286(11) Uani 1 1 d . . .
H47A H -0.0681 0.2421 0.2067 0.034 Uiso 1 1 calc R . .
C48A C -0.1736(3) 0.1700(3) 0.23323(19) 0.0306(12) Uani 1 1 d . . .
H48A H -0.2325 0.1999 0.2171 0.037 Uiso 1 1 calc R . .
C49A C -0.1853(3) 0.1014(2) 0.26288(17) 0.0207(10) Uani 1 1 d . . .
C50A C -0.0990(3) 0.0558(3) 0.28319(18) 0.0276(11) Uani 1 1 d . . .
H50A H -0.1064 0.0064 0.3011 0.033 Uiso 1 1 calc R . .
C51A C -0.0002(3) 0.0811(2) 0.27785(18) 0.0296(11) Uani 1 1 d . . .
H51A H 0.0587 0.0500 0.2931 0.035 Uiso 1 1 calc R . .
C52A C -0.2931(3) 0.0815(3) 0.27390(18) 0.0246(11) Uani 1 1 d . . .
O1A O 0.0725(2) 0.51290(18) 0.59421(13) 0.0294(7) Uani 1 1 d . . .
HO1A H 0.0474 0.5227 0.6257 0.12(3) Uiso 1 1 d R . .
O2A O 0.1822(2) 0.41762(19) 0.63439(12) 0.0379(8) Uani 1 1 d . . .
O3A O 1.02506(19) 0.46638(16) 0.31293(11) 0.0217(7) Uani 1 1 d . . .
O4A O 1.0409(2) 0.45991(19) 0.22382(12) 0.0349(8) Uani 1 1 d . . .
O5A O 0.5050(2) 0.05888(18) -0.12056(12) 0.0347(8) Uani 1 1 d . . .
HO5A H 0.5012 0.0478 -0.1620 0.066(17) Uiso 1 1 d R . .
O6A O 0.3708(3) 0.1495(2) -0.13923(13) 0.0563(11) Uani 1 1 d . . .
O7A O -0.2961(2) 0.01041(16) 0.29646(11) 0.0243(7) Uani 1 1 d . . .
HO7A H -0.3602 -0.0154 0.3004 0.10(2) Uiso 1 1 d R . .
O8A O -0.3696(2) 0.12872(18) 0.26411(16) 0.0469(10) Uani 1 1 d . . .
O9 O 0.0775(2) 0.34916(17) 0.71663(12) 0.0281(7) Uani 1 1 d . . .
H9A H 0.1064 0.3751 0.6925 0.48(9) Uiso 1 1 d R . .
H9B H 0.0133 0.3627 0.7248 0.08(2) Uiso 1 1 d R . .
O10 O 0.2383(2) 0.11817(17) 0.77865(12) 0.0273(7) Uani 1 1 d . . .
H10A H 0.2916 0.1221 0.8011 0.11(3) Uiso 1 1 d R . .
H10B H 0.2671 0.0831 0.7515 0.09(2) Uiso 1 1 d R . .
O9A O 0.2593(2) 0.38312(16) 0.21413(12) 0.0233(7) Uani 1 1 d . . .
H9AA H 0.2616 0.3849 0.1735 0.079(19) Uiso 1 1 d R . .
H9AB H 0.2105 0.4040 0.2370 0.16(4) Uiso 1 1 d R . .
O10A O 0.4211(2) 0.15481(16) 0.28159(12) 0.0277(7) Uani 1 1 d . . .
H10C H 0.3961 0.1274 0.3089 0.035(13) Uiso 1 1 d R . .
H10D H 0.4911 0.1355 0.2726 2.0(9) Uiso 1 1 d R . .
S60 S 0.30852(10) 0.47008(8) 0.08857(5) 0.0419(3) Uani 1 1 d . . .
C61 C 0.2147(4) 0.5497(3) 0.1137(2) 0.0442(14) Uani 1 1 d . . .
H61A H 0.1504 0.5513 0.0927 0.066 Uiso 1 1 calc R . .
H61B H 0.2429 0.6011 0.1100 0.066 Uiso 1 1 calc R . .
H61C H 0.1997 0.5399 0.1521 0.066 Uiso 1 1 calc R . .
C62 C 0.4113(4) 0.4851(3) 0.1350(2) 0.0527(15) Uani 1 1 d . . .
H62A H 0.3851 0.4835 0.1724 0.079 Uiso 1 1 calc R . .
H62B H 0.4353 0.5375 0.1279 0.079 Uiso 1 1 calc R . .
H62C H 0.4694 0.4425 0.1299 0.079 Uiso 1 1 calc R . .
O63 O 0.2711(3) 0.39136(18) 0.10468(13) 0.0435(9) Uani 1 1 d . . .
C70 C 0.6542(5) 0.2449(4) -0.0466(3) 0.0644(18) Uani 1 1 d . . .
H70 H 0.6466 0.2011 -0.0700 0.077 Uiso 1 1 calc R . .
C71 C 0.7433(5) 0.2453(3) -0.0163(3) 0.0676(19) Uani 1 1 d . . .
H71 H 0.7957 0.2005 -0.0176 0.081 Uiso 1 1 calc R . .
C72 C 0.7569(4) 0.3119(3) 0.0164(2) 0.0535(15) Uani 1 1 d . . .
H72 H 0.8193 0.3138 0.0363 0.064 Uiso 1 1 calc R . .
C73 C 0.6772(4) 0.3741(3) 0.0188(2) 0.0418(13) Uani 1 1 d . . .
C74 C 0.5872(4) 0.3740(3) -0.0098(2) 0.0507(15) Uani 1 1 d . . .
H74 H 0.5334 0.4178 -0.0072 0.061 Uiso 1 1 calc R . .
C75 C 0.5760(5) 0.3084(4) -0.0428(2) 0.0577(16) Uani 1 1 d . . .
H75 H 0.5138 0.3072 -0.0630 0.069 Uiso 1 1 calc R . .
N76 N 0.6911(4) 0.4429(3) 0.05279(18) 0.0518(12) Uani 1 1 d . . .
O77 O 0.7739(3) 0.4439(3) 0.07563(19) 0.0837(15) Uani 1 1 d . . .
O78 O 0.6168(3) 0.4965(2) 0.05824(17) 0.0647(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0124(3) 0.0243(4) 0.0162(4) -0.0041(3) 0.0001(3) -0.0062(3)
C1 0.019(2) 0.019(2) 0.021(3) -0.0010(19) 0.001(2) -0.0049(19)
C2 0.015(2) 0.025(2) 0.027(3) -0.005(2) 0.003(2) -0.0080(19)
C3 0.021(2) 0.028(2) 0.024(3) -0.003(2) -0.005(2) -0.008(2)
C4 0.013(2) 0.027(2) 0.019(3) -0.0033(19) 0.0001(19) -0.0062(19)
C5 0.022(2) 0.022(2) 0.017(2) -0.0063(19) 0.000(2) -0.002(2)
C6 0.021(2) 0.027(2) 0.016(2) -0.0016(19) 0.0021(19) -0.007(2)
C7 0.017(2) 0.030(2) 0.017(2) -0.007(2) 0.0063(19) -0.004(2)
C8 0.011(2) 0.029(2) 0.031(3) 0.000(2) 0.002(2) -0.0078(19)
C9 0.013(2) 0.023(2) 0.022(3) -0.0016(19) -0.0018(19) -0.0028(19)
C10 0.013(2) 0.024(2) 0.020(2) -0.0033(19) -0.0015(19) -0.0076(19)
C11 0.014(2) 0.024(2) 0.019(2) 0.0016(19) -0.0010(19) -0.0055(19)
C12 0.016(2) 0.031(3) 0.022(3) -0.008(2) -0.005(2) -0.008(2)
C13 0.024(3) 0.027(2) 0.022(3) -0.008(2) -0.006(2) -0.006(2)
C14 0.019(2) 0.029(2) 0.022(3) -0.001(2) 0.000(2) -0.004(2)
C15 0.016(2) 0.032(3) 0.016(2) -0.003(2) 0.0024(19) -0.002(2)
C16 0.018(2) 0.025(2) 0.013(2) -0.0036(19) 0.0031(19) 0.0001(19)
C17 0.014(2) 0.032(3) 0.019(2) 0.000(2) 0.0067(19) -0.0039(19)
C18 0.013(2) 0.028(2) 0.027(3) -0.002(2) -0.002(2) -0.0033(19)
C19 0.011(2) 0.026(2) 0.026(3) 0.000(2) 0.0046(19) -0.0023(19)
C20 0.013(2) 0.023(2) 0.019(3) -0.0005(19) -0.0025(19) -0.0041(19)
N21 0.0137(18) 0.0230(19) 0.020(2) -0.0059(16) -0.0005(16) -0.0052(15)
N22 0.0093(17) 0.0223(19) 0.018(2) -0.0022(15) -0.0002(15) -0.0041(15)
N23 0.0131(18) 0.025(2) 0.020(2) -0.0023(16) -0.0007(16) -0.0057(16)
N24 0.0083(17) 0.029(2) 0.019(2) -0.0028(16) 0.0041(15) -0.0038(15)
C25 0.016(2) 0.026(2) 0.024(3) -0.006(2) -0.004(2) -0.002(2)
C26 0.029(3) 0.036(3) 0.023(3) -0.001(2) 0.002(2) -0.003(2)
C27 0.033(3) 0.030(3) 0.027(3) -0.009(2) 0.001(2) -0.001(2)
C28 0.027(3) 0.036(3) 0.020(3) -0.004(2) 0.000(2) -0.006(2)
C29 0.035(3) 0.042(3) 0.032(3) -0.002(2) 0.002(2) 0.001(2)
C30 0.025(3) 0.036(3) 0.030(3) -0.005(2) 0.001(2) -0.003(2)
C31 0.042(3) 0.034(3) 0.034(3) 0.001(3) 0.000(2) 0.009(2)
C32 0.013(2) 0.025(2) 0.018(2) -0.0051(19) 0.0036(18) -0.0054(19)
C33 0.017(2) 0.025(2) 0.023(3) -0.001(2) -0.0013(19) -0.0026(19)
C34 0.016(2) 0.031(3) 0.017(2) -0.007(2) -0.0012(19) -0.003(2)
C35 0.017(2) 0.022(2) 0.022(2) -0.0099(19) 0.0001(19) -0.0075(19)
C36 0.026(3) 0.027(2) 0.022(3) 0.000(2) -0.004(2) -0.010(2)
C37 0.019(2) 0.032(3) 0.028(3) 0.002(2) -0.004(2) -0.008(2)
C38 0.026(3) 0.025(2) 0.021(3) -0.011(2) 0.000(2) -0.015(2)
C39 0.020(2) 0.039(3) 0.016(2) -0.004(2) 0.001(2) -0.015(2)
C40 0.027(3) 0.039(3) 0.014(3) -0.002(2) -0.001(2) -0.001(2)
C41 0.025(3) 0.036(3) 0.023(3) -0.001(2) 0.001(2) 0.008(2)
C42 0.028(3) 0.028(3) 0.018(3) -0.004(2) 0.000(2) -0.007(2)
C43 0.040(3) 0.041(3) 0.014(3) 0.000(2) 0.000(2) 0.005(2)
C44 0.026(3) 0.044(3) 0.025(3) -0.002(2) 0.004(2) 0.005(2)
C45 0.030(3) 0.023(3) 0.022(3) -0.003(2) 0.001(2) -0.009(2)
C46 0.016(2) 0.026(2) 0.022(3) -0.004(2) 0.0038(19) -0.008(2)
C47 0.018(2) 0.029(3) 0.035(3) 0.002(2) 0.003(2) -0.008(2)
C48 0.014(2) 0.025(2) 0.036(3) 0.000(2) -0.005(2) -0.0018(19)
C49 0.017(2) 0.022(2) 0.023(2) -0.009(2) 0.0040(19) -0.0065(19)
C50 0.019(2) 0.030(3) 0.035(3) 0.007(2) 0.000(2) -0.004(2)
C51 0.013(2) 0.040(3) 0.041(3) 0.005(2) -0.006(2) -0.004(2)
C52 0.017(2) 0.026(3) 0.024(3) -0.009(2) 0.003(2) -0.007(2)
O1 0.041(2) 0.044(2) 0.0179(19) -0.0090(15) -0.0006(15) -0.0087(17)
O2 0.130(4) 0.056(3) 0.031(2) 0.004(2) 0.022(2) 0.000(3)
O3 0.0270(18) 0.051(2) 0.0195(18) -0.0106(15) 0.0043(14) -0.0208(16)
O4 0.0180(16) 0.0307(17) 0.0194(17) -0.0066(13) 0.0043(13) -0.0107(13)
O5 0.0261(17) 0.041(2) 0.0177(19) -0.0078(14) 0.0024(14) -0.0034(15)
O6 0.040(2) 0.042(2) 0.0219(19) 0.0001(16) 0.0048(16) 0.0032(16)
O7 0.0211(16) 0.0337(18) 0.0286(18) 0.0029(15) -0.0004(14) -0.0114(14)
O8 0.0140(17) 0.0387(19) 0.058(2) 0.0133(17) -0.0002(16) -0.0050(15)
Mn1A 0.0114(3) 0.0241(4) 0.0162(4) -0.0032(3) 0.0015(3) -0.0063(3)
C1A 0.018(2) 0.016(2) 0.026(3) 0.0024(19) -0.003(2) -0.0047(19)
C2A 0.011(2) 0.030(2) 0.022(3) 0.001(2) 0.0040(19) -0.0040(19)
C3A 0.020(2) 0.026(2) 0.016(2) -0.0006(19) 0.0056(19) -0.0060(19)
C4A 0.013(2) 0.025(2) 0.016(2) 0.0043(19) 0.0009(18) -0.0018(19)
C5A 0.018(2) 0.027(2) 0.015(2) -0.0029(19) 0.0007(19) -0.003(2)
C6A 0.014(2) 0.025(2) 0.017(2) -0.0017(19) -0.0051(19) -0.0046(19)
C7A 0.014(2) 0.033(3) 0.015(2) -0.0077(19) 0.0049(19) -0.006(2)
C8A 0.021(2) 0.022(2) 0.025(3) -0.002(2) -0.003(2) -0.008(2)
C9A 0.012(2) 0.019(2) 0.019(2) -0.0011(18) 0.0028(19) -0.0040(18)
C10A 0.008(2) 0.021(2) 0.028(3) 0.0007(19) -0.0025(19) -0.0077(18)
C11A 0.012(2) 0.019(2) 0.018(2) 0.0016(18) -0.0010(18) -0.0059(18)
C12A 0.012(2) 0.027(2) 0.016(2) -0.0049(19) 0.0051(18) -0.0078(19)
C13A 0.019(2) 0.029(2) 0.018(2) -0.003(2) 0.0041(19) -0.007(2)
C14A 0.014(2) 0.027(2) 0.015(2) -0.0030(19) 0.0025(18) -0.0030(19)
C15A 0.010(2) 0.024(2) 0.022(2) -0.0018(19) 0.0012(19) -0.0063(19)
C16A 0.015(2) 0.025(2) 0.023(3) 0.000(2) -0.003(2) -0.0091(19)
C17A 0.023(2) 0.029(2) 0.016(2) -0.0080(19) 0.003(2) -0.011(2)
C18A 0.019(2) 0.028(2) 0.022(3) -0.003(2) -0.005(2) -0.009(2)
C19A 0.012(2) 0.022(2) 0.025(3) 0.001(2) -0.005(2) -0.0080(19)
C20A 0.013(2) 0.022(2) 0.024(3) 0.0045(19) -0.001(2) -0.0074(19)
N21A 0.0129(18) 0.0244(19) 0.019(2) 0.0009(16) -0.0014(15) -0.0054(15)
N22A 0.0145(18) 0.0234(19) 0.014(2) -0.0008(15) 0.0051(15) -0.0038(15)
N23A 0.0146(18) 0.0223(19) 0.018(2) -0.0025(15) -0.0025(15) -0.0068(15)
N24A 0.0132(18) 0.0236(19) 0.016(2) -0.0010(16) 0.0036(15) -0.0039(15)
C25A 0.017(2) 0.033(3) 0.020(3) -0.006(2) 0.001(2) -0.006(2)
C26A 0.022(3) 0.038(3) 0.021(3) 0.002(2) -0.002(2) 0.004(2)
C27A 0.026(3) 0.041(3) 0.017(3) -0.003(2) 0.004(2) -0.002(2)
C28A 0.021(2) 0.034(3) 0.018(3) -0.005(2) 0.006(2) -0.010(2)
C29A 0.034(3) 0.039(3) 0.025(3) 0.001(2) -0.006(2) 0.007(2)
C30A 0.034(3) 0.036(3) 0.027(3) 0.002(2) 0.002(2) 0.014(2)
C31A 0.024(3) 0.035(3) 0.017(3) -0.001(2) 0.006(2) -0.007(2)
C32A 0.009(2) 0.025(2) 0.022(2) -0.009(2) 0.0016(18) -0.0090(18)
C33A 0.020(2) 0.018(2) 0.024(3) 0.0016(19) -0.002(2) -0.0086(19)
C34A 0.020(2) 0.019(2) 0.024(3) 0.0011(19) -0.002(2) -0.0037(19)
C35A 0.012(2) 0.026(2) 0.020(2) -0.010(2) -0.0008(19) -0.0020(18)
C36A 0.024(2) 0.030(2) 0.020(3) 0.001(2) 0.002(2) -0.015(2)
C37A 0.015(2) 0.026(2) 0.020(2) -0.003(2) -0.0005(19) -0.0053(19)
C38A 0.011(2) 0.036(3) 0.018(3) -0.006(2) 0.006(2) -0.010(2)
C39A 0.013(2) 0.030(3) 0.019(2) -0.003(2) 0.0018(19) -0.010(2)
C40A 0.026(3) 0.039(3) 0.027(3) -0.003(2) 0.002(2) 0.000(2)
C41A 0.037(3) 0.039(3) 0.028(3) -0.003(2) -0.010(2) -0.008(2)
C42A 0.023(2) 0.024(2) 0.020(2) -0.0048(19) 0.0009(19) -0.008(2)
C43A 0.031(3) 0.026(2) 0.027(3) -0.003(2) 0.000(2) -0.004(2)
C44A 0.028(3) 0.034(3) 0.029(3) 0.002(2) -0.001(2) -0.001(2)
C45A 0.038(3) 0.034(3) 0.028(3) -0.006(2) -0.010(2) -0.006(2)
C46A 0.015(2) 0.024(2) 0.024(3) -0.001(2) 0.0033(19) -0.0082(19)
C47A 0.026(3) 0.024(2) 0.036(3) 0.011(2) -0.003(2) -0.007(2)
C48A 0.017(2) 0.033(3) 0.044(3) 0.009(2) -0.006(2) -0.009(2)
C49A 0.014(2) 0.021(2) 0.027(3) -0.008(2) 0.003(2) -0.0022(19)
C50A 0.018(2) 0.028(3) 0.040(3) 0.001(2) 0.001(2) -0.014(2)
C51A 0.019(2) 0.027(3) 0.043(3) 0.004(2) -0.001(2) -0.005(2)
C52A 0.020(3) 0.023(3) 0.032(3) -0.005(2) 0.000(2) -0.007(2)
O1A 0.0286(18) 0.039(2) 0.0196(19) -0.0032(15) 0.0021(15) -0.0014(16)
O2A 0.039(2) 0.050(2) 0.0222(19) 0.0065(16) 0.0057(16) 0.0063(16)
O3A 0.0167(15) 0.0308(17) 0.0193(17) -0.0058(13) 0.0024(13) -0.0100(13)
O4A 0.0224(17) 0.063(2) 0.0225(19) -0.0131(16) 0.0033(15) -0.0187(16)
O5A 0.040(2) 0.041(2) 0.0210(19) -0.0088(15) -0.0022(15) 0.0040(16)
O6A 0.071(3) 0.061(2) 0.030(2) -0.0154(18) -0.022(2) 0.024(2)
O7A 0.0145(15) 0.0250(17) 0.0354(19) -0.0014(14) 0.0001(13) -0.0101(13)
O8A 0.0157(18) 0.0281(19) 0.097(3) 0.0153(19) 0.0004(18) -0.0028(15)
O9 0.0142(17) 0.0340(18) 0.036(2) 0.0024(15) 0.0051(14) -0.0010(14)
O10 0.0236(17) 0.0323(18) 0.0244(18) -0.0073(15) -0.0005(15) 0.0031(14)
O9A 0.0241(16) 0.0275(17) 0.0180(17) 0.0011(13) 0.0004(14) -0.0023(13)
O10A 0.0274(17) 0.0279(17) 0.0278(18) 0.0101(14) 0.0059(14) -0.0038(14)
S60 0.0466(8) 0.0447(8) 0.0352(8) 0.0007(6) 0.0018(6) -0.0090(6)
C61 0.044(3) 0.033(3) 0.056(4) -0.004(3) -0.001(3) -0.008(2)
C62 0.040(3) 0.053(3) 0.068(4) 0.009(3) -0.003(3) -0.013(3)
O63 0.053(2) 0.0350(19) 0.043(2) -0.0034(16) -0.0014(17) -0.0100(17)
C70 0.066(4) 0.068(4) 0.067(4) -0.023(3) 0.030(4) -0.039(4)
C71 0.055(4) 0.052(4) 0.097(6) -0.007(4) 0.035(4) -0.014(3)
C72 0.038(3) 0.054(4) 0.070(4) 0.003(3) 0.014(3) -0.011(3)
C73 0.044(3) 0.039(3) 0.045(3) 0.002(3) -0.001(3) -0.015(3)
C74 0.048(3) 0.060(4) 0.047(4) 0.009(3) -0.005(3) -0.021(3)
C75 0.058(4) 0.060(4) 0.060(4) 0.000(3) 0.002(3) -0.025(3)
N76 0.056(3) 0.054(3) 0.047(3) 0.003(2) 0.001(3) -0.016(3)
O77 0.061(3) 0.091(3) 0.102(4) -0.013(3) -0.027(3) -0.018(3)
O78 0.057(3) 0.060(3) 0.077(3) -0.015(2) 0.005(2) -0.009(2)

_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 N22 2.006(3) . ?
Mn1 N24 2.007(3) . ?
Mn1 N23 2.019(3) . ?
Mn1 N21 2.026(3) . ?
Mn1 O9 2.191(3) . ?
Mn1 O10 2.251(3) . ?
C1 C20 1.377(6) . ?
C1 N21 1.385(5) . ?
C1 C2 1.426(5) . ?
C2 C3 1.332(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(5) . ?
C3 H3 0.9500 . ?
C4 N21 1.378(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.406(5) . ?
C5 C25 1.492(6) . ?
C6 N22 1.384(5) . ?
C6 C7 1.425(5) . ?
C7 C8 1.341(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(6) . ?
C8 H8 0.9500 . ?
C9 N22 1.389(4) . ?
C9 C10 1.400(5) . ?
C10 C11 1.391(6) . ?
C10 C32 1.486(5) . ?
C11 N23 1.391(5) . ?
C11 C12 1.437(5) . ?
C12 C13 1.353(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.445(5) . ?
C13 H13 0.9500 . ?
C14 N23 1.384(5) . ?
C14 C15 1.394(6) . ?
C15 C16 1.391(5) . ?
C15 C39 1.499(6) . ?
C16 N24 1.380(5) . ?
C16 C17 1.434(5) . ?
C17 C18 1.349(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.419(6) . ?
C18 H18 0.9500 . ?
C19 N24 1.391(5) . ?
C19 C20 1.397(5) . ?
C20 C46 1.510(5) . ?
C25 C26 1.384(6) . ?
C25 C30 1.403(6) . ?
C26 C27 1.405(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(6) . ?
C28 C31 1.484(6) . ?
C29 C30 1.385(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O2 1.223(6) . ?
C31 O1 1.289(5) . ?
C32 C37 1.393(5) . ?
C32 C33 1.396(5) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 C38 1.483(5) . ?
C36 C37 1.399(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 O3 1.237(5) . ?
C38 O4 1.299(4) . ?
C39 C40 1.369(6) . ?
C39 C44 1.406(6) . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.406(6) . ?
C42 C45 1.471(6) . ?
C43 C44 1.385(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 O6 1.224(5) . ?
C45 O5 1.333(5) . ?
C46 C51 1.382(6) . ?
C46 C47 1.397(6) . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 C52 1.505(5) . ?
C50 C51 1.401(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 O8 1.218(5) . ?
C52 O7 1.316(5) . ?
O1 HO1 0.9387 . ?
O5 HO5 0.8939 . ?
O7 HO7 0.9675 . ?
Mn1A N21A 2.002(3) . ?
Mn1A N24A 2.017(3) . ?
Mn1A N23A 2.019(3) . ?
Mn1A N22A 2.030(3) . ?
Mn1A O10A 2.207(3) . ?
Mn1A O9A 2.254(3) . ?
C1A N21A 1.391(5) . ?
C1A C20A 1.393(5) . ?
C1A C2A 1.439(6) . ?
C2A C3A 1.336(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.455(5) . ?
C3A H3A 0.9500 . ?
C4A N21A 1.373(5) . ?
C4A C5A 1.392(5) . ?
C5A C6A 1.402(5) . ?
C5A C25A 1.498(6) . ?
C6A N22A 1.371(5) . ?
C6A C7A 1.430(5) . ?
C7A C8A 1.337(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.443(5) . ?
C8A H8A 0.9500 . ?
C9A N22A 1.381(5) . ?
C9A C10A 1.389(6) . ?
C10A C11A 1.393(5) . ?
C10A C32A 1.520(5) . ?
C11A N23A 1.403(4) . ?
C11A C12A 1.432(5) . ?
C12A C13A 1.343(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.436(5) . ?
C13A H13A 0.9500 . ?
C14A N23A 1.373(5) . ?
C14A C15A 1.401(5) . ?
C15A C16A 1.398(5) . ?
C15A C39A 1.487(6) . ?
C16A N24A 1.367(5) . ?
C16A C17A 1.443(5) . ?
C17A C18A 1.348(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.442(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.381(6) . ?
C19A N24A 1.389(5) . ?
C20A C46A 1.500(5) . ?
C25A C26A 1.375(6) . ?
C25A C30A 1.395(6) . ?
C26A C27A 1.394(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.408(6) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.379(6) . ?
C28A C31A 1.486(6) . ?
C29A C30A 1.376(6) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A O2A 1.215(5) . ?
C31A O1A 1.332(5) . ?
C32A C37A 1.387(5) . ?
C32A C33A 1.397(5) . ?
C33A C34A 1.370(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.377(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.393(5) . ?
C35A C38A 1.517(5) . ?
C36A C37A 1.388(5) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A O4A 1.239(5) . ?
C38A O3A 1.267(4) . ?
C39A C44A 1.383(6) . ?
C39A C40A 1.414(5) . ?
C40A C41A 1.405(6) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.382(6) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.381(6) . ?
C42A C45A 1.486(6) . ?
C43A C44A 1.397(6) . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9500 . ?
C45A O6A 1.223(5) . ?
C45A O5A 1.295(5) . ?
C46A C51A 1.379(6) . ?
C46A C47A 1.395(5) . ?
C47A C48A 1.386(5) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.382(6) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.373(6) . ?
C49A C52A 1.495(5) . ?
C50A C51A 1.399(5) . ?
C50A H50A 0.9500 . ?
C51A H51A 0.9500 . ?
C52A O8A 1.215(5) . ?
C52A O7A 1.318(5) . ?
O1A HO1A 0.8468 . ?
O5A HO5A 1.0396 . ?
O7A HO7A 0.9838 . ?
O9 H9A 0.8466 . ?
O9 H9B 0.8567 . ?
O10 H10A 0.8951 . ?
O10 H10B 0.9368 . ?
O9A H9AA 1.0005 . ?
O9A H9AB 0.8837 . ?
O10A H10C 0.8930 . ?
O10A H10D 0.9499 . ?
S60 O63 1.510(3) . ?
S60 C62 1.799(5) . ?
S60 C61 1.800(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C70 C71 1.377(8) . ?
C70 C75 1.379(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.407(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.377(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.365(6) . ?
C73 N76 1.455(6) . ?
C74 C75 1.392(7) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
N76 O77 1.215(5) . ?
N76 O78 1.240(5) . ?

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
N22 Mn1 N24 178.67(13) . . ?
N22 Mn1 N23 89.94(13) . . ?
N24 Mn1 N23 89.88(13) . . ?
N22 Mn1 N21 89.87(13) . . ?
N24 Mn1 N21 90.30(13) . . ?
N23 Mn1 N21 179.62(13) . . ?
N22 Mn1 O9 90.31(13) . . ?
N24 Mn1 O9 91.01(13) . . ?
N23 Mn1 O9 91.43(12) . . ?
N21 Mn1 O9 88.90(12) . . ?
N22 Mn1 O10 90.22(12) . . ?
N24 Mn1 O10 88.46(12) . . ?
N23 Mn1 O10 90.81(12) . . ?
N21 Mn1 O10 88.86(11) . . ?
O9 Mn1 O10 177.70(10) . . ?
C20 C1 N21 125.7(3) . . ?
C20 C1 C2 125.1(3) . . ?
N21 C1 C2 109.2(4) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N21 C4 C5 126.1(3) . . ?
N21 C4 C3 108.6(3) . . ?
C5 C4 C3 125.3(4) . . ?
C4 C5 C6 123.6(4) . . ?
C4 C5 C25 119.2(3) . . ?
C6 C5 C25 117.1(4) . . ?
N22 C6 C5 126.0(4) . . ?
N22 C6 C7 109.5(3) . . ?
C5 C6 C7 124.5(4) . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 108.2(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N22 C9 C10 126.0(4) . . ?
N22 C9 C8 109.4(3) . . ?
C10 C9 C8 124.6(3) . . ?
C11 C10 C9 123.8(3) . . ?
C11 C10 C32 117.9(3) . . ?
C9 C10 C32 118.3(4) . . ?
C10 C11 N23 126.0(3) . . ?
C10 C11 C12 125.2(3) . . ?
N23 C11 C12 108.7(4) . . ?
C13 C12 C11 108.5(3) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
C12 C13 C14 106.6(4) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N23 C14 C15 126.0(4) . . ?
N23 C14 C13 109.7(4) . . ?
C15 C14 C13 124.3(4) . . ?
C16 C15 C14 124.1(4) . . ?
C16 C15 C39 117.0(4) . . ?
C14 C15 C39 118.9(3) . . ?
N24 C16 C15 125.9(4) . . ?
N24 C16 C17 109.6(3) . . ?
C15 C16 C17 124.5(4) . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N24 C19 C20 125.2(4) . . ?
N24 C19 C18 109.6(3) . . ?
C20 C19 C18 125.2(3) . . ?
C1 C20 C19 125.4(3) . . ?
C1 C20 C46 119.0(3) . . ?
C19 C20 C46 115.5(4) . . ?
C4 N21 C1 106.5(3) . . ?
C4 N21 Mn1 127.1(3) . . ?
C1 N21 Mn1 126.4(3) . . ?
C6 N22 C9 105.6(3) . . ?
C6 N22 Mn1 127.2(2) . . ?
C9 N22 Mn1 127.2(3) . . ?
C14 N23 C11 106.4(3) . . ?
C14 N23 Mn1 126.7(3) . . ?
C11 N23 Mn1 126.9(3) . . ?
C16 N24 C19 105.7(3) . . ?
C16 N24 Mn1 127.3(2) . . ?
C19 N24 Mn1 126.9(3) . . ?
C26 C25 C30 118.9(4) . . ?
C26 C25 C5 121.7(4) . . ?
C30 C25 C5 119.4(4) . . ?
C25 C26 C27 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 C31 121.5(4) . . ?
C29 C28 C31 119.4(4) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O2 C31 O1 123.4(5) . . ?
O2 C31 C28 121.8(5) . . ?
O1 C31 C28 114.6(4) . . ?
C37 C32 C33 118.6(3) . . ?
C37 C32 C10 121.6(3) . . ?
C33 C32 C10 119.8(4) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 C38 120.5(4) . . ?
C34 C35 C38 120.2(4) . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 121.0(4) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
O3 C38 O4 122.3(3) . . ?
O3 C38 C35 120.8(3) . . ?
O4 C38 C35 116.9(4) . . ?
C40 C39 C44 118.5(4) . . ?
C40 C39 C15 121.3(4) . . ?
C44 C39 C15 120.1(4) . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.1(4) . . ?
C41 C42 C45 122.9(4) . . ?
C43 C42 C45 117.9(4) . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
O6 C45 O5 122.6(4) . . ?
O6 C45 C42 123.4(4) . . ?
O5 C45 C42 114.0(4) . . ?
C51 C46 C47 120.0(4) . . ?
C51 C46 C20 120.1(4) . . ?
C47 C46 C20 119.8(4) . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 C52 120.4(4) . . ?
C48 C49 C52 119.2(4) . . ?
C49 C50 C51 119.3(4) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C46 C51 C50 120.4(4) . . ?
C46 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
O8 C52 O7 124.3(4) . . ?
O8 C52 C49 121.6(4) . . ?
O7 C52 C49 114.1(4) . . ?
C31 O1 HO1 113.6 . . ?
C45 O5 HO5 111.1 . . ?
C52 O7 HO7 120.6 . . ?
N21A Mn1A N24A 90.21(13) . . ?
N21A Mn1A N23A 179.48(13) . . ?
N24A Mn1A N23A 90.08(12) . . ?
N21A Mn1A N22A 89.86(13) . . ?
N24A Mn1A N22A 179.10(13) . . ?
N23A Mn1A N22A 89.86(12) . . ?
N21A Mn1A O10A 90.98(12) . . ?
N24A Mn1A O10A 88.22(11) . . ?
N23A Mn1A O10A 89.47(12) . . ?
N22A Mn1A O10A 90.88(11) . . ?
N21A Mn1A O9A 89.76(12) . . ?
N24A Mn1A O9A 87.69(11) . . ?
N23A Mn1A O9A 89.82(12) . . ?
N22A Mn1A O9A 93.21(11) . . ?
O10A Mn1A O9A 175.84(10) . . ?
N21A C1A C20A 125.5(4) . . ?
N21A C1A C2A 109.7(3) . . ?
C20A C1A C2A 124.8(3) . . ?
C3A C2A C1A 107.6(3) . . ?
C3A C2A H2A 126.2 . . ?
C1A C2A H2A 126.2 . . ?
C2A C3A C4A 107.3(4) . . ?
C2A C3A H3A 126.3 . . ?
C4A C3A H3A 126.4 . . ?
N21A C4A C5A 126.7(4) . . ?
N21A C4A C3A 109.7(3) . . ?
C5A C4A C3A 123.6(4) . . ?
C4A C5A C6A 123.3(4) . . ?
C4A C5A C25A 117.8(4) . . ?
C6A C5A C25A 118.9(3) . . ?
N22A C6A C5A 126.2(3) . . ?
N22A C6A C7A 109.8(3) . . ?
C5A C6A C7A 123.9(4) . . ?
C8A C7A C6A 107.0(4) . . ?
C8A C7A H7A 126.5 . . ?
C6A C7A H7A 126.5 . . ?
C7A C8A C9A 108.3(3) . . ?
C7A C8A H8A 125.8 . . ?
C9A C8A H8A 125.8 . . ?
N22A C9A C10A 126.2(3) . . ?
N22A C9A C8A 108.1(3) . . ?
C10A C9A C8A 125.7(3) . . ?
C9A C10A C11A 125.4(3) . . ?
C9A C10A C32A 117.6(3) . . ?
C11A C10A C32A 117.0(4) . . ?
C10A C11A N23A 124.5(4) . . ?
C10A C11A C12A 126.6(3) . . ?
N23A C11A C12A 108.9(3) . . ?
C13A C12A C11A 107.7(3) . . ?
C13A C12A H12A 126.1 . . ?
C11A C12A H12A 126.1 . . ?
C12A C13A C14A 107.7(4) . . ?
C12A C13A H13A 126.1 . . ?
C14A C13A H13A 126.1 . . ?
N23A C14A C15A 126.3(4) . . ?
N23A C14A C13A 109.6(3) . . ?
C15A C14A C13A 124.1(4) . . ?
C16A C15A C14A 123.7(4) . . ?
C16A C15A C39A 117.3(3) . . ?
C14A C15A C39A 119.0(3) . . ?
N24A C16A C15A 126.2(3) . . ?
N24A C16A C17A 109.9(3) . . ?
C15A C16A C17A 123.8(4) . . ?
C18A C17A C16A 106.8(4) . . ?
C18A C17A H17A 126.6 . . ?
C16A C17A H17A 126.6 . . ?
C17A C18A C19A 108.1(3) . . ?
C17A C18A H18A 126.0 . . ?
C19A C18A H18A 125.9 . . ?
C20A C19A N24A 126.4(3) . . ?
C20A C19A C18A 125.1(3) . . ?
N24A C19A C18A 108.5(4) . . ?
C19A C20A C1A 124.4(3) . . ?
C19A C20A C46A 119.4(3) . . ?
C1A C20A C46A 116.2(4) . . ?
C4A N21A C1A 105.7(3) . . ?
C4A N21A Mn1A 127.1(2) . . ?
C1A N21A Mn1A 127.2(3) . . ?
C6A N22A C9A 106.8(3) . . ?
C6A N22A Mn1A 126.6(2) . . ?
C9A N22A Mn1A 126.6(3) . . ?
C14A N23A C11A 106.0(3) . . ?
C14A N23A Mn1A 126.6(2) . . ?
C11A N23A Mn1A 127.4(3) . . ?
C16A N24A C19A 106.7(3) . . ?
C16A N24A Mn1A 127.0(2) . . ?
C19A N24A Mn1A 126.3(3) . . ?
C26A C25A C30A 118.5(4) . . ?
C26A C25A C5A 120.3(4) . . ?
C30A C25A C5A 121.2(4) . . ?
C25A C26A C27A 121.8(4) . . ?
C25A C26A H26A 119.1 . . ?
C27A C26A H26A 119.1 . . ?
C26A C27A C28A 118.9(4) . . ?
C26A C27A H27A 120.6 . . ?
C28A C27A H27A 120.6 . . ?
C29A C28A C27A 119.0(4) . . ?
C29A C28A C31A 119.8(4) . . ?
C27A C28A C31A 121.1(4) . . ?
C30A C29A C28A 121.2(4) . . ?
C30A C29A H29A 119.4 . . ?
C28A C29A H29A 119.4 . . ?
C29A C30A C25A 120.5(4) . . ?
C29A C30A H30A 119.7 . . ?
C25A C30A H30A 119.7 . . ?
O2A C31A O1A 122.9(4) . . ?
O2A C31A C28A 123.2(4) . . ?
O1A C31A C28A 113.9(4) . . ?
C37A C32A C33A 118.8(3) . . ?
C37A C32A C10A 121.5(3) . . ?
C33A C32A C10A 119.7(4) . . ?
C34A C33A C32A 120.7(4) . . ?
C34A C33A H33A 119.7 . . ?
C32A C33A H33A 119.7 . . ?
C33A C34A C35A 120.8(4) . . ?
C33A C34A H34A 119.6 . . ?
C35A C34A H34A 119.6 . . ?
C34A C35A C36A 119.3(3) . . ?
C34A C35A C38A 119.5(3) . . ?
C36A C35A C38A 121.1(4) . . ?
C37A C36A C35A 120.1(4) . . ?
C37A C36A H36A 119.9 . . ?
C35A C36A H36A 119.9 . . ?
C32A C37A C36A 120.3(4) . . ?
C32A C37A H37A 119.9 . . ?
C36A C37A H37A 119.9 . . ?
O4A C38A O3A 123.0(3) . . ?
O4A C38A C35A 120.0(3) . . ?
O3A C38A C35A 117.0(4) . . ?
C44A C39A C40A 118.4(4) . . ?
C44A C39A C15A 123.3(4) . . ?
C40A C39A C15A 118.2(4) . . ?
C41A C40A C39A 119.4(4) . . ?
C41A C40A H40A 120.3 . . ?
C39A C40A H40A 120.3 . . ?
C42A C41A C40A 121.0(4) . . ?
C42A C41A H41A 119.5 . . ?
C40A C41A H41A 119.5 . . ?
C43A C42A C41A 119.7(4) . . ?
C43A C42A C45A 122.4(4) . . ?
C41A C42A C45A 117.9(4) . . ?
C42A C43A C44A 119.9(4) . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C39A C44A C43A 121.6(4) . . ?
C39A C44A H44A 119.2 . . ?
C43A C44A H44A 119.2 . . ?
O6A C45A O5A 123.1(4) . . ?
O6A C45A C42A 120.9(5) . . ?
O5A C45A C42A 116.0(4) . . ?
C51A C46A C47A 118.9(4) . . ?
C51A C46A C20A 121.4(4) . . ?
C47A C46A C20A 119.5(4) . . ?
C48A C47A C46A 120.7(4) . . ?
C48A C47A H47A 119.6 . . ?
C46A C47A H47A 119.6 . . ?
C49A C48A C47A 120.0(4) . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C50A C49A C48A 119.6(4) . . ?
C50A C49A C52A 121.9(4) . . ?
C48A C49A C52A 118.4(4) . . ?
C49A C50A C51A 120.6(4) . . ?
C49A C50A H50A 119.7 . . ?
C51A C50A H50A 119.7 . . ?
C46A C51A C50A 120.0(4) . . ?
C46A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
O8A C52A O7A 124.3(4) . . ?
O8A C52A C49A 121.8(4) . . ?
O7A C52A C49A 113.9(4) . . ?
C31A O1A HO1A 113.0 . . ?
C45A O5A HO5A 109.8 . . ?
C52A O7A HO7A 123.6 . . ?
Mn1 O9 H9A 120.3 . . ?
Mn1 O9 H9B 118.8 . . ?
H9A O9 H9B 119.8 . . ?
Mn1 O10 H10A 116.9 . . ?
Mn1 O10 H10B 113.7 . . ?
H10A O10 H10B 103.7 . . ?
Mn1A O9A H9AA 114.4 . . ?
Mn1A O9A H9AB 109.1 . . ?
H9AA O9A H9AB 130.0 . . ?
Mn1A O10A H10C 123.7 . . ?
Mn1A O10A H10D 122.5 . . ?
H10C O10A H10D 112.5 . . ?
O63 S60 C62 106.1(2) . . ?
O63 S60 C61 107.5(2) . . ?
C62 S60 C61 97.0(2) . . ?
S60 C61 H61A 109.5 . . ?
S60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
S60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
S60 C62 H62A 109.5 . . ?
S60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
S60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C71 C70 C75 119.9(5) . . ?
C71 C70 H70 120.0 . . ?
C75 C70 H70 120.0 . . ?
C70 C71 C72 120.2(6) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C73 C72 C71 118.0(5) . . ?
C73 C72 H72 121.0 . . ?
C71 C72 H72 121.0 . . ?
C74 C73 C72 122.7(5) . . ?
C74 C73 N76 119.2(5) . . ?
C72 C73 N76 118.1(5) . . ?
C73 C74 C75 118.5(6) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C70 C75 C74 120.7(5) . . ?
C70 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
O77 N76 O78 123.3(5) . . ?
O77 N76 C73 118.3(5) . . ?
O78 N76 C73 118.4(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 HO1 O4A 0.94 1.69 2.600(4) 162.5 1_456
O5 HO5 O4 0.89 1.74 2.627(4) 175.2 2_556
O7 HO7 O3A 0.97 1.67 2.554(4) 150.5 2_766
O1A HO1A O3A 0.85 1.77 2.607(4) 169.0 2_666
O5A HO5A O3 1.04 1.53 2.558(4) 166.9 1_654
O7A HO7A O4 0.98 1.56 2.513(3) 163.2 2_456
O9 H9A O2A 0.85 1.91 2.751(4) 171.0 .
O9 H9B O8 0.86 1.91 2.762(4) 173.1 1_455
O10 H10A O6A 0.90 1.89 2.751(4) 162.1 1_556
O10 H10B O7A 0.94 1.96 2.869(4) 162.4 2_556
O9A H9AA O63 1.00 1.70 2.701(4) 176.7 .
O9A H9AB O4A 0.88 2.30 2.968(4) 132.0 1_455
O10A H10C O6 0.89 1.91 2.787(4) 168.1 .
O10A H10D O8A 0.95 1.80 2.722(4) 162.0 1_655

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.091

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 221195'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C48 H27 N4 O8 Mn), 2.55(H2 O), (C3 H7 N O)'
_chemical_formula_sum            'C51 H39.1 Mn N5 O11.55'
_chemical_formula_weight         961.71

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'
O O 0.0106 0.0060 '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'
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   'P 21/c'

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

_cell_length_a                   13.6910(5)
_cell_length_b                   8.7440(3)
_cell_length_c                   20.5930(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.695(2)
_cell_angle_gamma                90.00
_cell_volume                     2464.19(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    3240
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plates
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             995
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13531
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4301
_reflns_number_gt                3240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect, Nonius B.V.'
_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+1.4927P] where P=(Fo^2^+2Fc^2^)/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         4301
_refine_ls_number_parameters     355
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1909
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.265
_refine_ls_shift/su_mean         0.083

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 0.5000 0.5000 0.0000 0.0328(2) Uani 1 2 d S . .
O1 O 0.3870(2) 0.1337(3) 0.44456(10) 0.0510(7) Uani 1 1 d . . .
O2 O 0.2579(3) 0.0213(4) 0.39847(18) 0.0908(12) Uani 1 1 d . . .
C1 C 0.3469(3) 0.6879(4) 0.07085(14) 0.0384(7) Uani 1 1 d . . .
C2 C 0.2965(3) 0.6923(4) 0.13120(15) 0.0438(8) Uani 1 1 d . . .
H2 H 0.2530 0.7699 0.1447 0.053 Uiso 1 1 calc R . .
C3 C 0.3226(3) 0.5652(4) 0.16507(15) 0.0440(8) Uani 1 1 d . . .
H3 H 0.3000 0.5364 0.2065 0.053 Uiso 1 1 calc R . .
C4 C 0.3911(3) 0.4814(3) 0.12695(14) 0.0382(8) Uani 1 1 d . . .
C5 C 0.4370(3) 0.3486(4) 0.14654(14) 0.0400(8) Uani 1 1 d . . .
C6 C 0.5072(3) 0.2729(3) 0.11167(14) 0.0399(8) Uani 1 1 d . . .
C7 C 0.5579(3) 0.1372(4) 0.13341(15) 0.0482(9) Uani 1 1 d . . .
H7 H 0.5502 0.0865 0.1737 0.058 Uiso 1 1 calc R . .
C8 C 0.6184(3) 0.0950(4) 0.08594(15) 0.0483(9) Uani 1 1 d . . .
H8 H 0.6606 0.0088 0.0866 0.058 Uiso 1 1 calc R . .
C9 C 0.6072(3) 0.2036(4) 0.03461(14) 0.0392(8) Uani 1 1 d . A .
N10 N 0.4043(2) 0.5576(3) 0.06894(11) 0.0383(6) Uani 1 1 d . . .
N11 N 0.5391(2) 0.3135(3) 0.05059(11) 0.0366(6) Uani 1 1 d . . .
C12 C 0.4112(3) 0.2824(3) 0.21126(14) 0.0379(7) Uani 1 1 d . . .
C13 C 0.3292(3) 0.1909(5) 0.21642(17) 0.0602(11) Uani 1 1 d . . .
H13 H 0.2900 0.1685 0.1787 0.072 Uiso 1 1 calc R . .
C14 C 0.3036(3) 0.1317(5) 0.27601(17) 0.0567(10) Uani 1 1 d . . .
H14 H 0.2466 0.0706 0.2791 0.068 Uiso 1 1 calc R . .
C15 C 0.3612(2) 0.1616(3) 0.33107(14) 0.0349(7) Uani 1 1 d . . .
C16 C 0.4440(2) 0.2504(3) 0.32583(14) 0.0354(7) Uani 1 1 d . . .
H16 H 0.4841 0.2709 0.3633 0.042 Uiso 1 1 calc R . .
C17 C 0.4691(3) 0.3103(3) 0.26575(14) 0.0370(7) Uani 1 1 d . . .
H17 H 0.5265 0.3706 0.2624 0.044 Uiso 1 1 calc R . .
C18 C 0.3337(3) 0.1017(4) 0.39670(16) 0.0427(8) Uani 1 1 d . . .
C19 C 0.6600(2) 0.2003(4) -0.02280(14) 0.0377(7) Uani 1 1 d . . .
C20A C 0.7301(2) 0.0761(3) -0.03033(16) 0.0403(12) Uani 0.668(5) 1 d PG A 1
C21A C 0.70136(19) -0.0762(4) -0.03358(16) 0.0451(13) Uani 0.668(5) 1 d PG A 1
H21A H 0.6353 -0.1032 -0.0264 0.054 Uiso 0.668(5) 1 calc PR A 1
C22A C 0.7692(3) -0.1890(3) -0.04732(16) 0.0495(15) Uani 0.668(5) 1 d PG A 1
H22A H 0.7496 -0.2932 -0.0495 0.059 Uiso 0.668(5) 1 calc PR A 1
C23A C 0.8658(2) -0.1496(4) -0.05781(18) 0.0593(17) Uani 0.668(5) 1 d PG A 1
C24A C 0.89457(18) 0.0028(5) -0.0546(2) 0.068(2) Uani 0.668(5) 1 d PG A 1
H24A H 0.9606 0.0298 -0.0617 0.081 Uiso 0.668(5) 1 calc PR A 1
C25A C 0.8267(2) 0.1156(3) -0.04082(18) 0.0574(16) Uani 0.668(5) 1 d PG A 1
H25A H 0.8464 0.2197 -0.0386 0.069 Uiso 0.668(5) 1 calc PR A 1
O3A O 1.0209(5) -0.2163(10) -0.0963(4) 0.135(3) Uani 0.668(5) 1 d P A 1
O4A O 0.9167(7) -0.3988(10) -0.0830(3) 0.137(4) Uani 0.668(5) 1 d P A 1
C26A C 0.9366(7) -0.2678(14) -0.0780(4) 0.096(3) Uani 0.668(5) 1 d P A 1
C20B C 0.7280(4) 0.0582(5) -0.0353(3) 0.037(2) Uani 0.332(5) 1 d PG A 2
C21B C 0.6823(3) -0.0837(6) -0.0336(3) 0.030(2) Uani 0.332(5) 1 d PG A 2
H21B H 0.6134 -0.0897 -0.0302 0.037 Uiso 0.332(5) 1 calc PR A 2
C22B C 0.7375(4) -0.2167(5) -0.0368(3) 0.038(2) Uani 0.332(5) 1 d PG A 2
H22B H 0.7063 -0.3137 -0.0356 0.046 Uiso 0.332(5) 1 calc PR A 2
C23B C 0.8384(4) -0.2079(6) -0.0417(3) 0.037(2) Uani 0.332(5) 1 d PGD A 2
C24B C 0.8841(3) -0.0661(7) -0.0434(4) 0.070(4) Uani 0.332(5) 1 d PG A 2
H24B H 0.9530 -0.0600 -0.0468 0.084 Uiso 0.332(5) 1 calc PR A 2
C25B C 0.8289(4) 0.0670(5) -0.0402(4) 0.045(3) Uani 0.332(5) 1 d PG A 2
H25B H 0.8601 0.1639 -0.0414 0.053 Uiso 0.332(5) 1 calc PR A 2
C26B C 0.8982(9) -0.3592(13) -0.0409(5) 0.063(3) Uani 0.332(5) 1 d PD A 2
O3B O 0.9860(10) -0.351(2) -0.0651(6) 0.108(7) Uani 0.332(5) 1 d P A 2
O4B O 0.8681(7) -0.4684(10) -0.0124(5) 0.079(3) Uani 0.332(5) 1 d PD A 2
O27 O 0.8317(5) 0.3035(8) 0.1544(3) 0.096(3) Uani 0.607(13) 1 d P . .
O28 O 0.8505(4) -0.5635(7) 0.0130(3) 0.0967(19) Uani 0.668(5) 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0511(4) 0.0310(4) 0.0162(3) 0.0046(2) 0.0002(3) -0.0002(3)
O1 0.101(2) 0.0356(13) 0.0165(10) 0.0041(9) 0.0063(12) 0.0063(12)
O2 0.080(2) 0.115(3) 0.078(2) 0.053(2) 0.0095(18) -0.030(2)
C1 0.055(2) 0.0341(16) 0.0256(15) 0.0019(13) -0.0021(13) -0.0023(14)
C2 0.061(2) 0.0434(18) 0.0267(16) 0.0037(14) 0.0060(14) 0.0068(16)
C3 0.070(2) 0.0393(18) 0.0235(15) 0.0024(14) 0.0088(14) -0.0005(16)
C4 0.070(2) 0.0286(15) 0.0161(14) 0.0001(12) 0.0058(13) -0.0049(14)
C5 0.070(2) 0.0324(16) 0.0173(14) 0.0012(12) 0.0032(14) -0.0065(15)
C6 0.072(2) 0.0293(16) 0.0187(14) 0.0013(12) 0.0011(14) -0.0014(15)
C7 0.088(3) 0.0351(18) 0.0216(15) 0.0062(13) 0.0045(16) 0.0083(17)
C8 0.077(3) 0.0392(19) 0.0293(17) 0.0096(15) 0.0030(16) 0.0109(17)
C9 0.061(2) 0.0328(16) 0.0236(15) 0.0025(13) -0.0004(14) 0.0006(14)
N10 0.0653(19) 0.0312(13) 0.0182(12) 0.0010(10) 0.0013(11) -0.0006(12)
N11 0.0630(18) 0.0294(13) 0.0175(11) 0.0010(10) 0.0036(11) 0.0004(12)
C12 0.064(2) 0.0294(15) 0.0208(14) 0.0030(12) 0.0036(13) -0.0004(14)
C13 0.076(3) 0.075(3) 0.0289(18) 0.0152(18) -0.0147(17) -0.027(2)
C14 0.060(2) 0.071(3) 0.0377(19) 0.0196(18) -0.0091(16) -0.0247(19)
C15 0.0482(19) 0.0325(15) 0.0242(14) 0.0054(12) 0.0026(13) 0.0027(13)
C16 0.055(2) 0.0303(15) 0.0209(14) -0.0022(12) -0.0017(12) -0.0009(13)
C17 0.058(2) 0.0281(15) 0.0253(15) 0.0019(12) 0.0064(13) -0.0085(14)
C18 0.054(2) 0.0398(18) 0.0349(18) 0.0083(15) 0.0088(15) 0.0018(16)
C19 0.0489(19) 0.0370(17) 0.0268(15) 0.0020(13) -0.0041(13) -0.0004(14)
C20A 0.054(3) 0.043(3) 0.024(2) 0.006(2) 0.005(2) 0.002(2)
C21A 0.047(3) 0.060(3) 0.028(2) 0.008(2) 0.003(2) 0.015(2)
C22A 0.066(4) 0.057(3) 0.025(2) -0.004(2) -0.003(2) 0.017(3)
C23A 0.046(3) 0.086(5) 0.046(3) 0.011(3) 0.004(3) 0.022(3)
C24A 0.045(3) 0.106(6) 0.052(4) 0.018(3) 0.000(3) 0.008(3)
C25A 0.048(3) 0.063(4) 0.060(4) 0.012(3) -0.009(3) 0.009(3)
O3A 0.066(4) 0.193(8) 0.146(6) -0.039(5) 0.013(4) 0.041(4)
O4A 0.199(8) 0.136(6) 0.078(4) 0.005(4) 0.039(4) 0.122(6)
C26A 0.087(6) 0.129(8) 0.071(5) -0.033(5) 0.006(4) 0.046(6)
C20B 0.035(5) 0.053(6) 0.024(4) 0.011(4) -0.006(4) 0.015(4)
C21B 0.050(5) 0.024(4) 0.017(4) -0.008(3) -0.005(3) 0.010(4)
C22B 0.061(6) 0.041(5) 0.013(4) 0.003(4) 0.009(4) 0.010(4)
C23B 0.027(5) 0.044(5) 0.039(5) 0.003(4) -0.006(4) 0.001(4)
C24B 0.032(6) 0.091(10) 0.086(9) 0.020(8) -0.002(6) 0.002(6)
C25B 0.042(6) 0.043(6) 0.049(6) 0.009(5) 0.003(4) 0.011(4)
C26B 0.066(8) 0.090(10) 0.033(5) 0.018(6) 0.007(5) 0.004(7)
O3B 0.064(9) 0.201(19) 0.060(8) 0.045(10) 0.010(7) 0.105(11)
O4B 0.091(7) 0.055(5) 0.088(7) 0.012(5) -0.029(5) 0.028(5)
O27 0.086(4) 0.116(5) 0.085(5) 0.019(4) 0.008(3) 0.051(4)
O28 0.094(4) 0.104(4) 0.092(4) -0.015(3) 0.008(3) 0.031(3)

_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 N11 2.000(2) 3_665 ?
Mn1 N11 2.000(2) . ?
Mn1 N10 2.024(3) 3_665 ?
Mn1 N10 2.024(3) . ?
Mn1 O1 2.227(3) 2_655 ?
Mn1 O1 2.227(2) 4_565 ?
O1 C18 1.241(4) . ?
O1 Mn1 2.227(2) 2_645 ?
O2 C18 1.255(5) . ?
C1 N10 1.386(4) . ?
C1 C19 1.392(4) 3_665 ?
C1 C2 1.440(5) . ?
C2 C3 1.355(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(5) . ?
C4 N10 1.384(4) . ?
C5 C6 1.385(5) . ?
C5 C12 1.505(4) . ?
C6 N11 1.390(4) . ?
C6 C7 1.439(5) . ?
C7 C8 1.351(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(4) . ?
C8 H8 0.9500 . ?
C9 N11 1.385(4) . ?
C9 C19 1.404(5) . ?
C12 C17 1.377(5) . ?
C12 C13 1.385(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 C18 1.508(4) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C1 1.392(4) 3_665 ?
C19 C20A 1.460(4) . ?
C19 C20B 1.578(4) . ?
C20A C21A 1.3900 . ?
C20A C25A 1.3900 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A C26A 1.484(9) . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
O3A C26A 1.305(13) . ?
O4A C26A 1.182(13) . ?
C20B C21B 1.3900 . ?
C20B C25B 1.3900 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B C26B 1.555(13) . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
O3B C26B 1.316(19) . ?
O4B C26B 1.2002(11) . ?

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
N11 Mn1 N11 180.0 3_665 . ?
N11 Mn1 N10 90.37(10) 3_665 3_665 ?
N11 Mn1 N10 89.63(10) . 3_665 ?
N11 Mn1 N10 89.63(11) 3_665 . ?
N11 Mn1 N10 90.37(11) . . ?
N10 Mn1 N10 180.00(9) 3_665 . ?
N11 Mn1 O1 90.60(10) 3_665 2_655 ?
N11 Mn1 O1 89.40(10) . 2_655 ?
N10 Mn1 O1 92.05(10) 3_665 2_655 ?
N10 Mn1 O1 87.95(10) . 2_655 ?
N11 Mn1 O1 89.40(10) 3_665 4_565 ?
N11 Mn1 O1 90.60(10) . 4_565 ?
N10 Mn1 O1 87.96(10) 3_665 4_565 ?
N10 Mn1 O1 92.04(10) . 4_565 ?
O1 Mn1 O1 179.998(1) 2_655 4_565 ?
C18 O1 Mn1 132.2(2) . 2_645 ?
N10 C1 C19 125.7(3) . 3_665 ?
N10 C1 C2 109.5(3) . . ?
C19 C1 C2 124.8(3) 3_665 . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N10 126.1(3) . . ?
C5 C4 C3 124.7(3) . . ?
N10 C4 C3 109.3(3) . . ?
C4 C5 C6 124.7(3) . . ?
C4 C5 C12 117.8(3) . . ?
C6 C5 C12 117.4(3) . . ?
C5 C6 N11 126.1(3) . . ?
C5 C6 C7 124.6(3) . . ?
N11 C6 C7 109.3(3) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
N11 C9 C19 125.6(3) . . ?
N11 C9 C8 110.1(3) . . ?
C19 C9 C8 124.3(3) . . ?
C4 N10 C1 106.4(3) . . ?
C4 N10 Mn1 126.1(2) . . ?
C1 N10 Mn1 127.2(2) . . ?
C9 N11 C6 105.7(2) . . ?
C9 N11 Mn1 127.9(2) . . ?
C6 N11 Mn1 126.4(2) . . ?
C17 C12 C13 119.2(3) . . ?
C17 C12 C5 120.6(3) . . ?
C13 C12 C5 120.2(3) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 C18 119.5(3) . . ?
C14 C15 C18 121.1(3) . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.4(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O1 C18 O2 124.8(3) . . ?
O1 C18 C15 118.5(3) . . ?
O2 C18 C15 116.7(3) . . ?
C1 C19 C9 123.9(3) 3_665 . ?
C1 C19 C20A 118.5(3) 3_665 . ?
C9 C19 C20A 117.5(3) . . ?
C1 C19 C20B 117.7(3) 3_665 . ?
C9 C19 C20B 118.3(2) . . ?
C20A C19 C20B 5.6(2) . . ?
C21A C20A C25A 120.0 . . ?
C21A C20A C19 122.1(2) . . ?
C25A C20A C19 117.6(2) . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A C26A 120.2(6) . . ?
C24A C23A C26A 119.6(6) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
O4A C26A O3A 120.8(9) . . ?
O4A C26A C23A 123.3(10) . . ?
O3A C26A C23A 115.5(10) . . ?
C21B C20B C25B 120.0 . . ?
C21B C20B C19 115.5(3) . . ?
C25B C20B C19 124.1(3) . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B C26B 118.4(5) . . ?
C24B C23B C26B 121.5(5) . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C20B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C20B C25B H25B 120.0 . . ?
O4B C26B O3B 123.9(14) . . ?
O4B C26B C23B 119.6(10) . . ?
O3B C26B C23B 115.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.067