# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_publication_text
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_publ_contact_author_name        'Veronica Gomez'
_publ_contact_author_address     
;Department de Quimica Inorganica, Facultat de Quimica
Universitat de Barcelona
C/ Marti i Franques 1-11 08028 Barcelona, Spain
;
_publ_contact_author_email       veronica.gomez@qi.ub.es
loop_
_publ_author_name
_publ_author_address
V.Gomez
;Department de Quimica Inorganica, Facultat de Quimica
Universitat de Barcelona
C/ Marti i Franques 1-11 08028 Barcelona, Spain
;
M.Corbella
;Department de Quimica Inorganica, Facultat de Quimica
Universitat de Barcelona
C/ Marti i Franques 1-11 08028 Barcelona, Spain
;
M.Font-Bardia
;Cristal.lografia, Mineralogia i Diposits Minerals,
Universitat de Barcelona,
Marti i Franques s/n, 08028 Barcelona, Spain
;
T.Calvet
;Cristal.lografia, Mineralogia i Diposits Minerals,
Universitat de Barcelona,
Marti i Franques s/n, 08028 Barcelona, Spain
;
_publ_section_title              
;
'A m1,1- or m1,3-carboxylate bridge makes the difference
in the magnetic properties of dinuclear MnII compounds'
;
_publ_requested_category         FM

#--------------------------------------
# Compound 1
#--------------------------------------

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 785947'
#TrackingRef '- compounds1-6.cif'

_audit_creation_date             2007-11-13T11:13:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C62 H40 Cl2 Mn2 N8 O4, 6(C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C74 H58 Cl4 Mn2 N14 O12'
_chemical_formula_weight         1587.02
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6230(6)
_cell_length_b                   13.0026(3)
_cell_length_c                   13.3200(3)
_cell_angle_alpha                116.6890(10)
_cell_angle_beta                 106.457(2)
_cell_angle_gamma                94.124(2)
_cell_volume                     1821.98(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9816
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.36
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             814
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.920

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_number            65832
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_full        26.4
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             7427
_reflns_number_gt                5910
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR2002 (Giacovazzo et al, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0600P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7427
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N 0.26826(13) 0.40457(13) 0.57517(14) 0.0156(3) Uani 1 1 d . . .
C2 C 0.26743(18) 0.43064(18) 0.68353(18) 0.0214(4) Uani 1 1 d . . .
H2 H 0.1993 0.4368 0.6972 0.026 Uiso 1 1 calc R . .
C3 C 0.36487(19) 0.4492(2) 0.77778(19) 0.0273(5) Uani 1 1 d . . .
H3 H 0.3616 0.4689 0.853 0.033 Uiso 1 1 calc R . .
C4 C 0.46506(19) 0.43783(19) 0.7580(2) 0.0283(5) Uani 1 1 d . . .
H4 H 0.5307 0.4507 0.82 0.034 Uiso 1 1 calc R . .
C5 C 0.46828(17) 0.40665(17) 0.64339(19) 0.0215(5) Uani 1 1 d . . .
C6 C 0.56902(17) 0.39062(18) 0.6150(2) 0.0266(5) Uani 1 1 d . . .
H6 H 0.6363 0.4024 0.6745 0.032 Uiso 1 1 calc R . .
C7 C 0.56826(18) 0.35872(18) 0.5032(2) 0.0266(5) Uani 1 1 d . . .
H7 H 0.6347 0.3477 0.4867 0.032 Uiso 1 1 calc R . .
C8 C 0.46653(17) 0.34156(17) 0.4096(2) 0.0208(4) Uani 1 1 d . . .
C9 C 0.46025(19) 0.30908(18) 0.2916(2) 0.0271(5) Uani 1 1 d . . .
H9 H 0.5232 0.2927 0.2695 0.032 Uiso 1 1 calc R . .
C10 C 0.36176(19) 0.30166(18) 0.2097(2) 0.0259(5) Uani 1 1 d . . .
H10 H 0.3569 0.28 0.1315 0.031 Uiso 1 1 calc R . .
C11 C 0.26855(17) 0.32721(17) 0.24534(18) 0.0195(4) Uani 1 1 d . . .
H11 H 0.2026 0.3246 0.1899 0.023 Uiso 1 1 calc R . .
N12 N 0.26939(13) 0.35501(13) 0.35459(14) 0.0153(3) Uani 1 1 d . . .
C13 C 0.36665(16) 0.36154(16) 0.43608(17) 0.0156(4) Uani 1 1 d . . .
C14 C 0.36753(16) 0.39203(16) 0.55488(17) 0.0159(4) Uani 1 1 d . . .
N15 N 0.08527(13) 0.17923(13) 0.33353(14) 0.0136(3) Uani 1 1 d . . .
C16 C 0.13738(16) 0.11720(17) 0.38037(18) 0.0166(4) Uani 1 1 d . . .
H16 H 0.1926 0.1581 0.4569 0.02 Uiso 1 1 calc R . .
C17 C 0.11337(18) -0.00608(17) 0.32037(19) 0.0206(4) Uani 1 1 d . . .
H17 H 0.1524 -0.046 0.3561 0.025 Uiso 1 1 calc R . .
C18 C 0.03174(18) -0.06753(17) 0.20832(19) 0.0214(5) Uani 1 1 d . . .
H18 H 0.0135 -0.1498 0.1676 0.026 Uiso 1 1 calc R . .
C19 C -0.02453(17) -0.00516(16) 0.15502(17) 0.0174(4) Uani 1 1 d . . .
C20 C -0.11048(18) -0.06252(18) 0.03783(18) 0.0218(5) Uani 1 1 d . . .
H20 H -0.1324 -0.1447 -0.005 0.026 Uiso 1 1 calc R . .
C21 C -0.16040(18) 0.00033(18) -0.01180(18) 0.0223(5) Uani 1 1 d . . .
H21 H -0.216 -0.0391 -0.0881 0.027 Uiso 1 1 calc R . .
C22 C -0.12855(16) 0.12773(17) 0.05218(17) 0.0177(4) Uani 1 1 d . . .
C23 C -0.17647(17) 0.19747(18) 0.00441(18) 0.0220(5) Uani 1 1 d . . .
H23 H -0.2309 0.1616 -0.0725 0.026 Uiso 1 1 calc R . .
C24 C -0.14295(18) 0.31818(18) 0.07115(18) 0.0225(5) Uani 1 1 d . . .
H24 H -0.174 0.3651 0.0401 0.027 Uiso 1 1 calc R . .
C25 C -0.06150(17) 0.36990(17) 0.18651(18) 0.0183(4) Uani 1 1 d . . .
H25 H -0.0398 0.452 0.2317 0.022 Uiso 1 1 calc R . .
N26 N -0.01331(13) 0.30690(13) 0.23501(14) 0.0146(3) Uani 1 1 d . . .
C27 C -0.04682(16) 0.18644(16) 0.16801(17) 0.0146(4) Uani 1 1 d . . .
C28 C 0.00617(16) 0.11865(16) 0.22087(17) 0.0142(4) Uani 1 1 d . . .
O29 O 0.01565(11) 0.40203(11) 0.52714(11) 0.0146(3) Uani 1 1 d . . .
C30 C -0.08968(16) 0.36988(16) 0.49952(16) 0.0133(4) Uani 1 1 d . . .
O31 O -0.15258(11) 0.43835(11) 0.53479(12) 0.0173(3) Uani 1 1 d . . .
C32 C -0.14673(16) 0.24048(16) 0.41618(17) 0.0144(4) Uani 1 1 d . . .
C33 C -0.11264(17) 0.15164(17) 0.44020(18) 0.0180(4) Uani 1 1 d . . .
C34 C -0.16381(18) 0.03325(17) 0.3592(2) 0.0237(5) Uani 1 1 d . . .
H34 H -0.1413 -0.025 0.377 0.028 Uiso 1 1 calc R . .
C35 C -0.24825(18) 0.00267(18) 0.2521(2) 0.0271(5) Uani 1 1 d . . .
H35 H -0.2811 -0.0768 0.1965 0.033 Uiso 1 1 calc R . .
C36 C -0.28472(18) 0.08823(18) 0.22611(19) 0.0246(5) Uani 1 1 d . . .
H36 H -0.3423 0.0668 0.1539 0.03 Uiso 1 1 calc R . .
C37 C -0.23463(16) 0.20675(17) 0.30875(18) 0.0184(4) Uani 1 1 d . . .
H37 H -0.2602 0.2646 0.292 0.022 Uiso 1 1 calc R . .
Cl1 Cl -0.00619(5) 0.18889(4) 0.57466(5) 0.02492(13) Uani 1 1 d . . .
N38 N 0.2960(2) 0.79923(19) 0.26375(19) 0.0409(5) Uani 1 1 d . . .
C39 C 0.2256(2) 0.7256(2) 0.2438(2) 0.0299(5) Uani 1 1 d . . .
C40 C 0.1362(2) 0.6310(2) 0.2197(2) 0.0408(6) Uani 1 1 d . . .
H40A H 0.1343 0.5588 0.1519 0.061 Uiso 1 1 calc R . .
H40B H 0.0642 0.6517 0.2027 0.061 Uiso 1 1 calc R . .
H40C H 0.1512 0.6203 0.2888 0.061 Uiso 1 1 calc R . .
N41 N 0.5446(2) 0.1872(3) 0.0515(3) 0.0674(8) Uani 1 1 d . . .
C42 C 0.5346(2) 0.2235(2) -0.0121(2) 0.0360(6) Uani 1 1 d . . .
C43 C 0.5220(2) 0.2721(2) -0.0925(2) 0.0420(6) Uani 1 1 d . . .
H43A H 0.454 0.3012 -0.0995 0.063 Uiso 1 1 calc R . .
H43B H 0.5172 0.2114 -0.1702 0.063 Uiso 1 1 calc R . .
H43C H 0.5864 0.3358 -0.061 0.063 Uiso 1 1 calc R . .
N44 N 0.6330(2) -0.1179(2) 0.4222(2) 0.0530(6) Uani 1 1 d . . .
C45 C 0.5951(3) -0.0447(3) 0.4128(2) 0.0467(7) Uani 1 1 d . . .
C46 C 0.5442(3) 0.0478(3) 0.3996(3) 0.0732(11) Uani 1 1 d . . .
H46A H 0.4644 0.0165 0.3542 0.11 Uiso 1 1 calc R . .
H46B H 0.5794 0.0752 0.3582 0.11 Uiso 1 1 calc R . .
H46C H 0.5553 0.1125 0.4775 0.11 Uiso 1 1 calc R . .
Cl2 Cl 0.20218(4) 0.37845(4) -0.04709(4) 0.02158(13) Uani 1 1 d . . .
O21 O 0.27397(13) 0.49485(14) 0.03466(14) 0.0342(4) Uani 1 1 d . . .
O22 O 0.27063(18) 0.29401(16) -0.06597(19) 0.0575(6) Uani 1 1 d . . .
O23 O 0.12397(14) 0.35463(13) 0.00437(14) 0.0321(4) Uani 1 1 d . . .
O24 O 0.14070(14) 0.37498(19) -0.15668(15) 0.0500(5) Uani 1 1 d . . .
Mn1 Mn 0.11902(2) 0.37972(2) 0.42014(2) 0.01233(9) 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
N1 0.0125(8) 0.0153(8) 0.0153(8) 0.0062(7) 0.0023(7) 0.0026(7)
C2 0.0178(11) 0.0251(11) 0.0195(11) 0.0105(10) 0.0054(9) 0.0030(9)
C3 0.0246(12) 0.0342(13) 0.0187(11) 0.0151(10) -0.0003(9) -0.0003(10)
C4 0.0196(12) 0.0320(13) 0.0295(12) 0.0215(11) -0.0053(10) -0.0026(10)
C5 0.0141(11) 0.0186(10) 0.0308(12) 0.0153(10) 0.0015(9) 0.0013(8)
C6 0.0103(10) 0.0262(12) 0.0439(14) 0.0225(11) 0.0017(10) 0.0039(9)
C7 0.0117(11) 0.0238(11) 0.0510(15) 0.0223(11) 0.0125(10) 0.0078(9)
C8 0.0143(11) 0.0150(10) 0.0330(12) 0.0101(10) 0.0106(9) 0.0053(8)
C9 0.0219(12) 0.0199(11) 0.0376(13) 0.0072(10) 0.0195(11) 0.0062(9)
C10 0.0253(12) 0.0227(11) 0.0224(12) 0.0026(10) 0.0141(10) 0.0011(9)
C11 0.0166(11) 0.0169(10) 0.0168(10) 0.0028(9) 0.0049(9) 0.0000(8)
N12 0.0126(9) 0.0109(8) 0.0161(9) 0.0025(7) 0.0036(7) 0.0014(7)
C13 0.0130(10) 0.0104(9) 0.0202(11) 0.0053(9) 0.0051(8) 0.0030(8)
C14 0.0127(10) 0.0117(9) 0.0214(11) 0.0080(9) 0.0035(8) 0.0033(8)
N15 0.0109(8) 0.0148(8) 0.0144(8) 0.0060(7) 0.0050(7) 0.0045(7)
C16 0.0138(10) 0.0187(10) 0.0169(10) 0.0081(9) 0.0053(8) 0.0060(8)
C17 0.0209(11) 0.0190(10) 0.0268(12) 0.0138(10) 0.0098(9) 0.0082(9)
C18 0.0258(12) 0.0121(10) 0.0250(11) 0.0065(9) 0.0115(10) 0.0044(9)
C19 0.0172(11) 0.0149(10) 0.0184(10) 0.0056(9) 0.0088(9) 0.0018(8)
C20 0.0234(12) 0.0143(10) 0.0185(11) 0.0024(9) 0.0059(9) -0.0015(9)
C21 0.0207(11) 0.0219(11) 0.0140(10) 0.0040(9) 0.0017(9) -0.0018(9)
C22 0.0147(10) 0.0216(10) 0.0141(10) 0.0073(9) 0.0043(8) 0.0029(8)
C23 0.0168(11) 0.0282(12) 0.0140(10) 0.0085(9) 0.0000(9) 0.0010(9)
C24 0.0221(12) 0.0269(12) 0.0214(11) 0.0150(10) 0.0054(9) 0.0100(9)
C25 0.0164(11) 0.0181(10) 0.0207(11) 0.0094(9) 0.0065(9) 0.0064(8)
N26 0.0121(8) 0.0145(8) 0.0160(8) 0.0065(7) 0.0044(7) 0.0038(7)
C27 0.0118(10) 0.0159(10) 0.0144(10) 0.0054(8) 0.0063(8) 0.0018(8)
C28 0.0113(10) 0.0159(10) 0.0154(10) 0.0057(8) 0.0078(8) 0.0041(8)
O29 0.0112(7) 0.0157(7) 0.0148(7) 0.0063(6) 0.0039(6) 0.0028(5)
C30 0.0150(10) 0.0158(10) 0.0125(9) 0.0087(8) 0.0060(8) 0.0051(8)
O31 0.0155(7) 0.0140(7) 0.0242(8) 0.0078(6) 0.0112(6) 0.0072(6)
C32 0.0140(10) 0.0139(10) 0.0185(10) 0.0075(9) 0.0106(8) 0.0055(8)
C33 0.0173(11) 0.0197(10) 0.0216(11) 0.0114(9) 0.0104(9) 0.0069(8)
C34 0.0246(12) 0.0163(11) 0.0368(13) 0.0130(10) 0.0190(11) 0.0089(9)
C35 0.0221(12) 0.0164(11) 0.0317(13) 0.0021(10) 0.0122(10) -0.0007(9)
C36 0.0157(11) 0.0264(12) 0.0213(11) 0.0040(10) 0.0062(9) 0.0015(9)
C37 0.0137(10) 0.0199(10) 0.0224(11) 0.0093(9) 0.0085(9) 0.0067(8)
Cl1 0.0289(3) 0.0269(3) 0.0248(3) 0.0168(2) 0.0092(2) 0.0117(2)
N38 0.0490(15) 0.0363(12) 0.0407(13) 0.0206(11) 0.0155(11) 0.0185(11)
C39 0.0341(14) 0.0350(14) 0.0265(13) 0.0167(11) 0.0122(11) 0.0239(12)
C40 0.0341(15) 0.0420(15) 0.0459(16) 0.0159(13) 0.0215(13) 0.0165(12)
N41 0.0723(19) 0.102(2) 0.082(2) 0.0701(19) 0.0503(17) 0.0540(17)
C42 0.0321(14) 0.0460(15) 0.0377(14) 0.0226(13) 0.0175(12) 0.0174(12)
C43 0.0364(15) 0.0505(16) 0.0384(15) 0.0255(14) 0.0086(12) -0.0001(13)
N44 0.0472(16) 0.0540(16) 0.0528(16) 0.0302(14) 0.0052(13) 0.0071(13)
C45 0.0489(18) 0.0434(16) 0.0413(16) 0.0148(14) 0.0195(14) 0.0010(14)
C46 0.098(3) 0.055(2) 0.103(3) 0.045(2) 0.071(3) 0.038(2)
Cl2 0.0203(3) 0.0195(3) 0.0205(3) 0.0081(2) 0.0045(2) 0.0026(2)
O21 0.0250(9) 0.0287(9) 0.0324(9) 0.0083(8) 0.0019(7) -0.0061(7)
O22 0.0776(15) 0.0411(11) 0.0817(15) 0.0342(11) 0.0533(13) 0.0397(11)
O23 0.0376(10) 0.0269(8) 0.0303(9) 0.0117(7) 0.0158(8) -0.0006(7)
O24 0.0272(10) 0.0912(15) 0.0252(9) 0.0315(10) -0.0008(8) -0.0022(10)
Mn1 0.00898(16) 0.01187(16) 0.01299(16) 0.00423(13) 0.00257(12) 0.00322(11)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
N1 C2 1.330(2) . ?
N1 C14 1.361(2) . ?
N1 Mn1 2.2420(16) . ?
C2 C3 1.399(3) . ?
C2 H2 0.93 . ?
C3 C4 1.368(3) . ?
C3 H3 0.93 . ?
C4 C5 1.406(3) . ?
C4 H4 0.93 . ?
C5 C14 1.399(3) . ?
C5 C6 1.430(3) . ?
C6 C7 1.351(3) . ?
C6 H6 0.93 . ?
C7 C8 1.434(3) . ?
C7 H7 0.93 . ?
C8 C9 1.407(3) . ?
C8 C13 1.414(3) . ?
C9 C10 1.366(3) . ?
C9 H9 0.93 . ?
C10 C11 1.397(3) . ?
C10 H10 0.93 . ?
C11 N12 1.329(2) . ?
C11 H11 0.93 . ?
N12 C13 1.356(2) . ?
N12 Mn1 2.2898(16) . ?
C13 C14 1.445(3) . ?
N15 C16 1.330(2) . ?
N15 C28 1.359(2) . ?
N15 Mn1 2.2734(15) . ?
C16 C17 1.394(3) . ?
C16 H16 0.93 . ?
C17 C18 1.366(3) . ?
C17 H17 0.93 . ?
C18 C19 1.407(3) . ?
C18 H18 0.93 . ?
C19 C28 1.400(3) . ?
C19 C20 1.431(3) . ?
C20 C21 1.351(3) . ?
C20 H20 0.93 . ?
C21 C22 1.440(3) . ?
C21 H21 0.93 . ?
C22 C27 1.398(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.368(3) . ?
C23 H23 0.93 . ?
C24 C25 1.396(3) . ?
C24 H24 0.93 . ?
C25 N26 1.335(2) . ?
C25 H25 0.93 . ?
N26 C27 1.365(2) . ?
N26 Mn1 2.2602(16) . ?
C27 C28 1.448(3) . ?
O29 C30 1.258(2) . ?
O29 Mn1 2.1342(12) . ?
C30 O31 1.257(2) . ?
C30 C32 1.509(3) . ?
O31 Mn1 2.1381(13) 2_566 ?
C32 C37 1.392(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.386(3) . ?
C33 Cl1 1.735(2) . ?
C34 C35 1.378(3) . ?
C34 H34 0.93 . ?
C35 C36 1.378(3) . ?
C35 H35 0.93 . ?
C36 C37 1.389(3) . ?
C36 H36 0.93 . ?
C37 H37 0.93 . ?
N38 C39 1.138(3) . ?
C39 C40 1.459(4) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
N41 C42 1.124(3) . ?
C42 C43 1.448(3) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
N44 C45 1.135(3) . ?
C45 C46 1.459(4) . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
Cl2 O22 1.4236(18) . ?
Cl2 O24 1.4245(16) . ?
Cl2 O21 1.4356(15) . ?
Cl2 O23 1.4389(15) . ?
Mn1 O31 2.1381(13) 2_566 ?

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
C2 N1 C14 118.22(17) . . ?
C2 N1 Mn1 125.64(13) . . ?
C14 N1 Mn1 116.14(12) . . ?
N1 C2 C3 122.68(19) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.67(19) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C14 C5 C4 117.45(19) . . ?
C14 C5 C6 119.57(19) . . ?
C4 C5 C6 122.98(19) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.95(19) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C13 117.03(19) . . ?
C9 C8 C7 123.75(19) . . ?
C13 C8 C7 119.19(19) . . ?
C10 C9 C8 120.06(19) . . ?
C10 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N12 C11 C10 123.3(2) . . ?
N12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 N12 C13 118.14(17) . . ?
C11 N12 Mn1 127.28(13) . . ?
C13 N12 Mn1 114.38(12) . . ?
N12 C13 C8 122.59(18) . . ?
N12 C13 C14 118.08(17) . . ?
C8 C13 C14 119.32(18) . . ?
N1 C14 C5 122.75(18) . . ?
N1 C14 C13 117.61(17) . . ?
C5 C14 C13 119.64(17) . . ?
C16 N15 C28 117.89(16) . . ?
C16 N15 Mn1 126.64(13) . . ?
C28 N15 Mn1 115.43(12) . . ?
N15 C16 C17 123.22(18) . . ?
N15 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 119.13(18) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.41(18) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C28 C19 C18 117.68(18) . . ?
C28 C19 C20 119.29(18) . . ?
C18 C19 C20 123.03(18) . . ?
C21 C20 C19 121.34(18) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.76(19) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C27 C22 C23 117.53(18) . . ?
C27 C22 C21 119.27(18) . . ?
C23 C22 C21 123.20(18) . . ?
C24 C23 C22 119.90(18) . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C25 118.99(18) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N26 C25 C24 123.03(18) . . ?
N26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 N26 C27 117.80(16) . . ?
C25 N26 Mn1 126.43(13) . . ?
C27 N26 Mn1 115.77(12) . . ?
N26 C27 C22 122.75(17) . . ?
N26 C27 C28 117.53(16) . . ?
C22 C27 C28 119.73(17) . . ?
N15 C28 C19 122.62(17) . . ?
N15 C28 C27 117.79(16) . . ?
C19 C28 C27 119.58(17) . . ?
C30 O29 Mn1 131.93(12) . . ?
O31 C30 O29 124.73(17) . . ?
O31 C30 C32 116.70(16) . . ?
O29 C30 C32 118.55(16) . . ?
C30 O31 Mn1 123.89(11) . 2_566 ?
C37 C32 C33 117.99(17) . . ?
C37 C32 C30 119.28(16) . . ?
C33 C32 C30 122.69(17) . . ?
C34 C33 C32 121.15(19) . . ?
C34 C33 Cl1 118.92(15) . . ?
C32 C33 Cl1 119.92(15) . . ?
C35 C34 C33 119.41(19) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.89(19) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C32 121.16(19) . . ?
C36 C37 H37 119.4 . . ?
C32 C37 H37 119.4 . . ?
N38 C39 C40 179.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N41 C42 C43 179.0(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N44 C45 C46 178.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O22 Cl2 O24 111.26(12) . . ?
O22 Cl2 O21 109.11(12) . . ?
O24 Cl2 O21 108.39(11) . . ?
O22 Cl2 O23 109.36(10) . . ?
O24 Cl2 O23 109.61(10) . . ?
O21 Cl2 O23 109.08(9) . . ?
O29 Mn1 O31 94.26(5) . 2_566 ?
O29 Mn1 N1 88.84(5) . . ?
O31 Mn1 N1 94.52(5) 2_566 . ?
O29 Mn1 N26 101.64(5) . . ?
O31 Mn1 N26 97.85(5) 2_566 . ?
N1 Mn1 N26 163.09(6) . . ?
O29 Mn1 N15 96.10(5) . . ?
O31 Mn1 N15 167.64(5) 2_566 . ?
N1 Mn1 N15 92.40(6) . . ?
N26 Mn1 N15 73.48(5) . . ?
O29 Mn1 N12 162.23(5) . . ?
O31 Mn1 N12 89.97(5) 2_566 . ?
N1 Mn1 N12 73.61(6) . . ?
N26 Mn1 N12 94.84(6) . . ?
N15 Mn1 N12 82.18(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N1 C2 C3 2.1(3) . . . . ?
Mn1 N1 C2 C3 -177.63(15) . . . . ?
N1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C14 1.9(3) . . . . ?
C3 C4 C5 C6 -178.61(19) . . . . ?
C14 C5 C6 C7 -1.6(3) . . . . ?
C4 C5 C6 C7 178.89(19) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C7 C8 C9 179.60(19) . . . . ?
C6 C7 C8 C13 1.7(3) . . . . ?
C13 C8 C9 C10 2.0(3) . . . . ?
C7 C8 C9 C10 -175.93(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 N12 -2.2(3) . . . . ?
C10 C11 N12 C13 1.6(3) . . . . ?
C10 C11 N12 Mn1 -172.99(14) . . . . ?
C11 N12 C13 C8 0.9(3) . . . . ?
Mn1 N12 C13 C8 176.16(14) . . . . ?
C11 N12 C13 C14 179.86(16) . . . . ?
Mn1 N12 C13 C14 -4.8(2) . . . . ?
C9 C8 C13 N12 -2.6(3) . . . . ?
C7 C8 C13 N12 175.40(17) . . . . ?
C9 C8 C13 C14 178.37(16) . . . . ?
C7 C8 C13 C14 -3.6(3) . . . . ?
C2 N1 C14 C5 -0.7(3) . . . . ?
Mn1 N1 C14 C5 179.02(14) . . . . ?
C2 N1 C14 C13 178.87(16) . . . . ?
Mn1 N1 C14 C13 -1.4(2) . . . . ?
C4 C5 C14 N1 -1.3(3) . . . . ?
C6 C5 C14 N1 179.25(17) . . . . ?
C4 C5 C14 C13 179.18(17) . . . . ?
C6 C5 C14 C13 -0.3(3) . . . . ?
N12 C13 C14 N1 4.3(2) . . . . ?
C8 C13 C14 N1 -176.68(16) . . . . ?
N12 C13 C14 C5 -176.12(17) . . . . ?
C8 C13 C14 C5 2.9(3) . . . . ?
C28 N15 C16 C17 -1.1(3) . . . . ?
Mn1 N15 C16 C17 -178.65(14) . . . . ?
N15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C28 -0.3(3) . . . . ?
C17 C18 C19 C20 179.60(19) . . . . ?
C28 C19 C20 C21 1.8(3) . . . . ?
C18 C19 C20 C21 -178.12(19) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C27 -1.5(3) . . . . ?
C20 C21 C22 C23 179.13(19) . . . . ?
C27 C22 C23 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 179.19(19) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 N26 0.7(3) . . . . ?
C24 C25 N26 C27 -0.6(3) . . . . ?
C24 C25 N26 Mn1 -179.98(14) . . . . ?
C25 N26 C27 C22 0.0(3) . . . . ?
Mn1 N26 C27 C22 179.47(14) . . . . ?
C25 N26 C27 C28 179.70(16) . . . . ?
Mn1 N26 C27 C28 -0.8(2) . . . . ?
C23 C22 C27 N26 0.4(3) . . . . ?
C21 C22 C27 N26 -179.05(17) . . . . ?
C23 C22 C27 C28 -179.28(17) . . . . ?
C21 C22 C27 C28 1.3(3) . . . . ?
C16 N15 C28 C19 2.2(3) . . . . ?
Mn1 N15 C28 C19 180.00(14) . . . . ?
C16 N15 C28 C27 -177.32(16) . . . . ?
Mn1 N15 C28 C27 0.5(2) . . . . ?
C18 C19 C28 N15 -1.5(3) . . . . ?
C20 C19 C28 N15 178.60(17) . . . . ?
C18 C19 C28 C27 177.99(17) . . . . ?
C20 C19 C28 C27 -1.9(3) . . . . ?
N26 C27 C28 N15 0.2(2) . . . . ?
C22 C27 C28 N15 179.91(16) . . . . ?
N26 C27 C28 C19 -179.28(16) . . . . ?
C22 C27 C28 C19 0.4(3) . . . . ?
Mn1 O29 C30 O31 -123.49(17) . . . . ?
Mn1 O29 C30 C32 55.2(2) . . . . ?
O29 C30 O31 Mn1 28.3(2) . . . 2_566 ?
C32 C30 O31 Mn1 -150.42(12) . . . 2_566 ?
O31 C30 C32 C37 57.2(2) . . . . ?
O29 C30 C32 C37 -121.68(19) . . . . ?
O31 C30 C32 C33 -125.02(19) . . . . ?
O29 C30 C32 C33 56.1(2) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C30 C32 C33 C34 -177.22(17) . . . . ?
C37 C32 C33 Cl1 -178.19(14) . . . . ?
C30 C32 C33 Cl1 4.0(2) . . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
Cl1 C33 C34 C35 -179.87(15) . . . . ?
C33 C34 C35 C36 -2.0(3) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C35 C36 C37 C32 1.3(3) . . . . ?
C33 C32 C37 C36 -1.9(3) . . . . ?
C30 C32 C37 C36 175.99(17) . . . . ?
C30 O29 Mn1 O31 108.30(16) . . . 2_566 ?
C30 O29 Mn1 N1 -157.25(16) . . . . ?
C30 O29 Mn1 N26 9.38(16) . . . . ?
C30 O29 Mn1 N15 -64.96(16) . . . . ?
C30 O29 Mn1 N12 -148.35(18) . . . . ?
C2 N1 Mn1 O29 -3.92(15) . . . . ?
C14 N1 Mn1 O29 176.38(13) . . . . ?
C2 N1 Mn1 O31 90.26(15) . . . 2_566 ?
C14 N1 Mn1 O31 -89.43(13) . . . 2_566 ?
C2 N1 Mn1 N26 -132.8(2) . . . . ?
C14 N1 Mn1 N26 47.5(3) . . . . ?
C2 N1 Mn1 N15 -99.98(15) . . . . ?
C14 N1 Mn1 N15 80.33(13) . . . . ?
C2 N1 Mn1 N12 178.90(16) . . . . ?
C14 N1 Mn1 N12 -0.80(12) . . . . ?
C25 N26 Mn1 O29 87.23(15) . . . . ?
C27 N26 Mn1 O29 -92.17(13) . . . . ?
C25 N26 Mn1 O31 -8.79(16) . . . 2_566 ?
C27 N26 Mn1 O31 171.80(12) . . . 2_566 ?
C25 N26 Mn1 N1 -145.41(19) . . . . ?
C27 N26 Mn1 N1 35.2(3) . . . . ?
C25 N26 Mn1 N15 -179.78(16) . . . . ?
C27 N26 Mn1 N15 0.82(12) . . . . ?
C25 N26 Mn1 N12 -99.43(15) . . . . ?
C27 N26 Mn1 N12 81.17(13) . . . . ?
C16 N15 Mn1 O29 -82.71(15) . . . . ?
C28 N15 Mn1 O29 99.66(12) . . . . ?
C16 N15 Mn1 O31 130.5(2) . . . 2_566 ?
C28 N15 Mn1 O31 -47.2(3) . . . 2_566 ?
C16 N15 Mn1 N1 6.39(15) . . . . ?
C28 N15 Mn1 N1 -171.24(12) . . . . ?
C16 N15 Mn1 N26 176.93(16) . . . . ?
C28 N15 Mn1 N26 -0.70(12) . . . . ?
C16 N15 Mn1 N12 79.48(15) . . . . ?
C28 N15 Mn1 N12 -98.15(13) . . . . ?
C11 N12 Mn1 O29 168.50(16) . . . . ?
C13 N12 Mn1 O29 -6.3(2) . . . . ?
C11 N12 Mn1 O31 -87.50(15) . . . 2_566 ?
C13 N12 Mn1 O31 97.72(13) . . . 2_566 ?
C11 N12 Mn1 N1 177.78(16) . . . . ?
C13 N12 Mn1 N1 3.00(12) . . . . ?
C11 N12 Mn1 N26 10.37(15) . . . . ?
C13 N12 Mn1 N26 -164.41(12) . . . . ?
C11 N12 Mn1 N15 82.93(15) . . . . ?
C13 N12 Mn1 N15 -91.85(13) . . . . ?

#===end

#--------------------------------------
# Compound 2
#----------------------------------------

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 785948'
#TrackingRef '- compounds1-6.cif'

_audit_creation_date             2008-05-23T17:05:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C64 H46 Mn2 N8 O4, 2(C2 H6 O), 2(Cl O4)'
_chemical_formula_sum            'C68 H58 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1392.00
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4995(3)
_cell_length_b                   13.1136(4)
_cell_length_c                   14.1160(4)
_cell_angle_alpha                111.089(2)
_cell_angle_beta                 95.032(2)
_cell_angle_gamma                102.951(2)
_cell_volume                     1571.31(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1944
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      24.43
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             718
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.84222
_exptl_absorpt_correction_T_max  0.9

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'BrukerAXS ApexII-CCD area detector '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_number            42683
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             5947
_reflns_number_gt                5101
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0379P)^2^+0.7148P] 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_number_reflns         5947
_refine_ls_number_parameters     436
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3036(2) 0.23880(16) 0.62830(13) 0.0207(4) Uani 1 1 d . . .
H1 H 0.2491 0.2902 0.6246 0.025 Uiso 1 1 calc R . .
C2 C 0.2535(2) 0.12617(17) 0.55746(14) 0.0258(4) Uani 1 1 d . . .
H2 H 0.1683 0.1023 0.5058 0.031 Uiso 1 1 calc R . .
C3 C 0.3292(2) 0.05068(17) 0.56361(15) 0.0281(5) Uani 1 1 d . . .
H3 H 0.2967 -0.0264 0.5162 0.034 Uiso 1 1 calc R . .
C4 C 0.4552(2) 0.08788(15) 0.64036(14) 0.0228(4) Uani 1 1 d . . .
C5 C 0.49895(19) 0.20321(15) 0.70700(13) 0.0170(4) Uani 1 1 d . . .
C6 C 0.5385(2) 0.01409(17) 0.65358(17) 0.0303(5) Uani 1 1 d . . .
H6 H 0.5084 -0.064 0.6087 0.036 Uiso 1 1 calc R . .
C7 C 0.6585(2) 0.05283(17) 0.72812(17) 0.0301(5) Uani 1 1 d . . .
H7 H 0.7118 0.0018 0.7349 0.036 Uiso 1 1 calc R . .
C8 C 0.7071(2) 0.16992(16) 0.79743(15) 0.0229(4) Uani 1 1 d . . .
C9 C 0.62796(19) 0.24505(15) 0.78694(13) 0.0174(4) Uani 1 1 d . . .
C10 C 0.8308(2) 0.21511(18) 0.87710(16) 0.0284(5) Uani 1 1 d . . .
H10 H 0.8873 0.1672 0.8868 0.034 Uiso 1 1 calc R . .
C11 C 0.8703(2) 0.32804(18) 0.94080(15) 0.0258(4) Uani 1 1 d . . .
H11 H 0.9536 0.3593 0.995 0.031 Uiso 1 1 calc R . .
C12 C 0.7851(2) 0.39615(17) 0.92422(14) 0.0222(4) Uani 1 1 d . . .
H12 H 0.813 0.4745 0.9682 0.027 Uiso 1 1 calc R . .
C13 C 0.74241(19) 0.49710(15) 0.67593(13) 0.0195(4) Uani 1 1 d . . .
H13 H 0.7919 0.454 0.7012 0.023 Uiso 1 1 calc R . .
C14 C 0.8039(2) 0.54110(17) 0.60694(14) 0.0247(4) Uani 1 1 d . . .
H14 H 0.892 0.5268 0.5855 0.03 Uiso 1 1 calc R . .
C15 C 0.7350(2) 0.60485(16) 0.57106(14) 0.0250(4) Uani 1 1 d . . .
H15 H 0.776 0.6365 0.5254 0.03 Uiso 1 1 calc R . .
C16 C 0.6032(2) 0.62319(15) 0.60221(13) 0.0210(4) Uani 1 1 d . . .
C17 C 0.54818(19) 0.57415(14) 0.66978(13) 0.0153(4) Uani 1 1 d . . .
C18 C 0.5217(2) 0.68694(16) 0.56723(15) 0.0266(5) Uani 1 1 d . . .
H18 H 0.5583 0.72 0.5214 0.032 Uiso 1 1 calc R . .
C19 C 0.3950(2) 0.70084(16) 0.59792(15) 0.0269(5) Uani 1 1 d . . .
H19 H 0.3436 0.7435 0.5734 0.032 Uiso 1 1 calc R . .
C20 C 0.3359(2) 0.65238(15) 0.66710(14) 0.0197(4) Uani 1 1 d . . .
C21 C 0.41170(19) 0.58844(14) 0.70228(13) 0.0152(4) Uani 1 1 d . . .
C22 C 0.2034(2) 0.66447(16) 0.70125(15) 0.0241(4) Uani 1 1 d . . .
H22 H 0.149 0.707 0.679 0.029 Uiso 1 1 calc R . .
C23 C 0.1529(2) 0.61476(16) 0.76667(15) 0.0231(4) Uani 1 1 d . . .
H23 H 0.0647 0.6234 0.7913 0.028 Uiso 1 1 calc R . .
C24 C 0.23441(19) 0.55083(15) 0.79643(14) 0.0191(4) Uani 1 1 d . . .
H24 H 0.1982 0.5154 0.8408 0.023 Uiso 1 1 calc R . .
C25 C 0.34591(18) 0.35036(15) 0.96448(13) 0.0144(4) Uani 1 1 d . . .
C26 C 0.29797(19) 0.22448(14) 0.90217(13) 0.0154(4) Uani 1 1 d . . .
C27 C 0.17941(19) 0.18289(15) 0.81992(13) 0.0181(4) Uani 1 1 d . . .
H27 H 0.1349 0.2343 0.8041 0.022 Uiso 1 1 calc R . .
C28 C 0.1264(2) 0.06738(16) 0.76135(14) 0.0233(4) Uani 1 1 d . . .
H28 H 0.0444 0.0392 0.7065 0.028 Uiso 1 1 calc R . .
C29 C 0.1936(2) -0.00645(17) 0.78343(16) 0.0286(5) Uani 1 1 d . . .
H29 H 0.1577 -0.0858 0.7435 0.034 Uiso 1 1 calc R . .
C30 C 0.3127(2) 0.03427(16) 0.86330(15) 0.0260(4) Uani 1 1 d . . .
H30 H 0.3589 -0.0177 0.8764 0.031 Uiso 1 1 calc R . .
C31 C 0.3667(2) 0.14991(16) 0.92505(14) 0.0198(4) Uani 1 1 d . . .
C32 C 0.4980(2) 0.19099(17) 1.00988(15) 0.0254(4) Uani 1 1 d . . .
H32A H 0.4663 0.2126 1.0769 0.038 Uiso 1 1 calc R . .
H32B H 0.5674 0.2571 1.0071 0.038 Uiso 1 1 calc R . .
H32C H 0.5459 0.1302 1.001 0.038 Uiso 1 1 calc R . .
C33 C 0.1561(2) 0.13570(19) 0.15661(18) 0.0376(5) Uani 1 1 d . . .
H33A H 0.2606 0.1635 0.1559 0.056 Uiso 1 1 calc R . .
H33B H 0.13 0.0532 0.1368 0.056 Uiso 1 1 calc R . .
H33C H 0.137 0.1724 0.2262 0.056 Uiso 1 1 calc R . .
C34 C 0.0652(2) 0.16334(17) 0.08130(15) 0.0269(4) Uani 1 1 d . . .
H34A H 0.0848 0.1259 0.0111 0.032 Uiso 1 1 calc R . .
H34B H -0.0403 0.1323 0.0803 0.032 Uiso 1 1 calc R . .
N1 N 0.42354(16) 0.27765(12) 0.70058(11) 0.0161(3) Uani 1 1 d . . .
N2 N 0.66714(16) 0.35708(12) 0.85009(11) 0.0166(3) Uani 1 1 d . . .
N3 N 0.61897(15) 0.51289(12) 0.70720(11) 0.0152(3) Uani 1 1 d . . .
N4 N 0.35922(15) 0.53728(12) 0.76585(11) 0.0151(3) Uani 1 1 d . . .
O1 O 0.36055(13) 0.41748(10) 0.91894(9) 0.0164(3) Uani 1 1 d . . .
O2 O 0.36375(13) 0.38310(10) 1.06258(9) 0.0179(3) Uani 1 1 d . . .
O3 O 0.09553(15) 0.28222(12) 0.10655(11) 0.0272(3) Uani 1 1 d . . .
H3A H 0.177(3) 0.305(2) 0.0988(19) 0.041 Uiso 1 1 d . . .
O4 O 0.75645(13) 0.23480(11) 0.57942(10) 0.0233(3) Uani 1 1 d . A .
O5 O 0.94568(16) 0.15376(13) 0.60457(13) 0.0406(4) Uani 1 1 d . A .
Cl1 Cl 0.91274(5) 0.25282(4) 0.60058(4) 0.02788(13) Uani 1 1 d D . .
Mn1 Mn 0.51064(3) 0.45451(2) 0.823866(19) 0.01339(9) Uani 1 1 d . . .
O6 O 0.9686(2) 0.34044(16) 0.70635(19) 0.0433(7) Uani 0.816(4) 1 d PD A 1
O7 O 0.9817(3) 0.2915(3) 0.5320(3) 0.0687(10) Uani 0.816(4) 1 d PD A 1
O6B O 0.9983(10) 0.3588(7) 0.6499(9) 0.0433(7) Uani 0.184(4) 1 d PD A 2
O7B O 0.9421(15) 0.2263(14) 0.4863(10) 0.0687(10) Uani 0.184(4) 1 d PD A 2

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
C1 0.0194(9) 0.0264(10) 0.0149(9) 0.0087(8) 0.0052(7) 0.0018(8)
C2 0.0224(10) 0.0301(11) 0.0151(9) 0.0040(8) 0.0052(8) -0.0040(9)
C3 0.0315(11) 0.0188(10) 0.0229(10) -0.0005(8) 0.0140(9) -0.0033(9)
C4 0.0268(10) 0.0166(9) 0.0231(10) 0.0057(8) 0.0146(8) 0.0023(8)
C5 0.0202(9) 0.0170(9) 0.0159(9) 0.0077(7) 0.0112(7) 0.0041(8)
C6 0.0392(13) 0.0164(10) 0.0386(12) 0.0093(9) 0.0240(10) 0.0097(9)
C7 0.0372(12) 0.0231(11) 0.0437(13) 0.0193(10) 0.0232(10) 0.0179(9)
C8 0.0265(10) 0.0248(10) 0.0285(10) 0.0162(9) 0.0177(8) 0.0137(8)
C9 0.0197(9) 0.0194(10) 0.0192(9) 0.0108(8) 0.0123(7) 0.0079(8)
C10 0.0259(11) 0.0385(13) 0.0386(12) 0.0259(10) 0.0168(9) 0.0209(10)
C11 0.0205(10) 0.0389(12) 0.0268(10) 0.0192(10) 0.0063(8) 0.0133(9)
C12 0.0186(10) 0.0278(11) 0.0204(10) 0.0091(8) 0.0038(8) 0.0072(8)
C13 0.0175(9) 0.0190(10) 0.0172(9) 0.0030(8) 0.0035(7) 0.0026(8)
C14 0.0194(10) 0.0287(11) 0.0190(10) 0.0032(8) 0.0083(8) 0.0016(8)
C15 0.0268(11) 0.0275(11) 0.0150(9) 0.0084(8) 0.0058(8) -0.0044(9)
C16 0.0259(10) 0.0186(10) 0.0138(9) 0.0057(8) 0.0018(8) -0.0016(8)
C17 0.0185(9) 0.0116(9) 0.0111(8) 0.0022(7) 0.0003(7) -0.0003(7)
C18 0.0339(12) 0.0247(11) 0.0225(10) 0.0169(9) 0.0021(9) -0.0010(9)
C19 0.0342(12) 0.0199(10) 0.0270(11) 0.0149(9) -0.0034(9) 0.0022(9)
C20 0.0229(10) 0.0135(9) 0.0193(9) 0.0060(8) -0.0033(8) 0.0020(8)
C21 0.0180(9) 0.0124(9) 0.0117(8) 0.0035(7) -0.0008(7) 0.0009(7)
C22 0.0236(10) 0.0186(10) 0.0291(11) 0.0082(8) -0.0033(8) 0.0090(8)
C23 0.0173(10) 0.0242(10) 0.0265(10) 0.0075(8) 0.0033(8) 0.0079(8)
C24 0.0167(9) 0.0219(10) 0.0183(9) 0.0079(8) 0.0026(7) 0.0048(8)
C25 0.0104(8) 0.0184(9) 0.0158(9) 0.0083(7) 0.0039(7) 0.0032(7)
C26 0.0171(9) 0.0161(9) 0.0153(9) 0.0077(7) 0.0087(7) 0.0040(7)
C27 0.0187(9) 0.0199(10) 0.0169(9) 0.0082(8) 0.0076(7) 0.0045(8)
C28 0.0229(10) 0.0210(10) 0.0188(9) 0.0041(8) 0.0033(8) -0.0014(8)
C29 0.0363(12) 0.0158(10) 0.0282(11) 0.0045(8) 0.0101(9) 0.0021(9)
C30 0.0354(12) 0.0197(10) 0.0304(11) 0.0139(9) 0.0134(9) 0.0122(9)
C31 0.0219(10) 0.0228(10) 0.0187(9) 0.0109(8) 0.0095(8) 0.0070(8)
C32 0.0275(11) 0.0278(11) 0.0253(10) 0.0126(9) 0.0051(8) 0.0119(9)
C33 0.0367(13) 0.0320(12) 0.0420(13) 0.0199(11) -0.0014(10) 0.0001(10)
C34 0.0248(10) 0.0271(11) 0.0258(10) 0.0118(9) 0.0047(8) -0.0013(9)
N1 0.0173(8) 0.0183(8) 0.0134(7) 0.0074(6) 0.0057(6) 0.0030(6)
N2 0.0169(8) 0.0173(8) 0.0166(7) 0.0070(6) 0.0050(6) 0.0054(6)
N3 0.0153(7) 0.0151(8) 0.0127(7) 0.0036(6) 0.0020(6) 0.0025(6)
N4 0.0156(8) 0.0151(7) 0.0141(7) 0.0057(6) 0.0021(6) 0.0032(6)
O1 0.0180(6) 0.0163(6) 0.0176(6) 0.0094(5) 0.0054(5) 0.0041(5)
O2 0.0211(7) 0.0167(6) 0.0139(6) 0.0058(5) 0.0047(5) 0.0012(5)
O3 0.0206(7) 0.0285(8) 0.0359(8) 0.0146(7) 0.0118(6) 0.0073(6)
O4 0.0165(7) 0.0253(7) 0.0284(7) 0.0114(6) 0.0000(5) 0.0064(6)
O5 0.0314(9) 0.0323(9) 0.0574(10) 0.0156(8) -0.0038(7) 0.0152(7)
Cl1 0.0171(2) 0.0252(3) 0.0429(3) 0.0166(2) 0.0027(2) 0.0043(2)
Mn1 0.01481(15) 0.01355(15) 0.01288(14) 0.00641(11) 0.00283(10) 0.00379(11)
O6 0.0375(11) 0.0268(10) 0.0446(14) -0.0012(10) -0.0175(10) 0.0039(8)
O7 0.0345(15) 0.120(3) 0.088(2) 0.081(2) 0.0268(15) 0.0175(16)
O6B 0.0375(11) 0.0268(10) 0.0446(14) -0.0012(10) -0.0175(10) 0.0039(8)
O7B 0.0345(15) 0.120(3) 0.088(2) 0.081(2) 0.0268(15) 0.0175(16)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 N1 1.327(2) . ?
C1 C2 1.395(3) . ?
C1 H1 0.95 . ?
C2 C3 1.369(3) . ?
C2 H2 0.95 . ?
C3 C4 1.405(3) . ?
C3 H3 0.95 . ?
C4 C5 1.404(3) . ?
C4 C6 1.430(3) . ?
C5 N1 1.356(2) . ?
C5 C9 1.445(3) . ?
C6 C7 1.346(3) . ?
C6 H6 0.95 . ?
C7 C8 1.432(3) . ?
C7 H7 0.95 . ?
C8 C10 1.405(3) . ?
C8 C9 1.405(3) . ?
C9 N2 1.359(2) . ?
C10 C11 1.370(3) . ?
C10 H10 0.95 . ?
C11 C12 1.396(3) . ?
C11 H11 0.95 . ?
C12 N2 1.328(2) . ?
C12 H12 0.95 . ?
C13 N3 1.322(2) . ?
C13 C14 1.405(3) . ?
C13 H13 0.95 . ?
C14 C15 1.369(3) . ?
C14 H14 0.95 . ?
C15 C16 1.405(3) . ?
C15 H15 0.95 . ?
C16 C17 1.405(2) . ?
C16 C18 1.436(3) . ?
C17 N3 1.365(2) . ?
C17 C21 1.442(2) . ?
C18 C19 1.343(3) . ?
C18 H18 0.95 . ?
C19 C20 1.433(3) . ?
C19 H19 0.95 . ?
C20 C21 1.405(2) . ?
C20 C22 1.409(3) . ?
C21 N4 1.366(2) . ?
C22 C23 1.370(3) . ?
C22 H22 0.95 . ?
C23 C24 1.402(3) . ?
C23 H23 0.95 . ?
C24 N4 1.324(2) . ?
C24 H24 0.95 . ?
C25 O1 1.255(2) . ?
C25 O2 1.276(2) . ?
C25 C26 1.501(2) . ?
C26 C27 1.398(2) . ?
C26 C31 1.401(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.95 . ?
C28 C29 1.379(3) . ?
C28 H28 0.95 . ?
C29 C30 1.382(3) . ?
C29 H29 0.95 . ?
C30 C31 1.394(3) . ?
C30 H30 0.95 . ?
C31 C32 1.501(3) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.505(3) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 O3 1.422(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
N1 Mn1 2.2527(14) . ?
N2 Mn1 2.2527(15) . ?
N3 Mn1 2.2822(14) . ?
N4 Mn1 2.2473(14) . ?
O1 Mn1 2.1364(12) . ?
O2 Mn1 2.1441(12) 2_667 ?
O3 H3A 0.80(2) . ?
O4 Cl1 1.4365(13) . ?
O5 Cl1 1.4215(15) . ?
Cl1 O6B 1.332(8) . ?
Cl1 O7 1.393(2) . ?
Cl1 O6 1.478(2) . ?
Cl1 O7B 1.587(12) . ?
Mn1 O2 2.1441(12) 2_667 ?

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
N1 C1 C2 123.27(18) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.86(18) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.65(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 117.49(18) . . ?
C5 C4 C6 119.32(18) . . ?
C3 C4 C6 123.19(18) . . ?
N1 C5 C4 122.62(17) . . ?
N1 C5 C9 118.08(15) . . ?
C4 C5 C9 119.29(17) . . ?
C7 C6 C4 121.49(18) . . ?
C7 C6 H6 119.3 . . ?
C4 C6 H6 119.3 . . ?
C6 C7 C8 120.91(19) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C10 C8 C9 117.24(18) . . ?
C10 C8 C7 123.50(18) . . ?
C9 C8 C7 119.27(18) . . ?
N2 C9 C8 122.54(17) . . ?
N2 C9 C5 117.74(16) . . ?
C8 C9 C5 119.72(16) . . ?
C11 C10 C8 120.24(18) . . ?
C11 C10 H10 119.9 . . ?
C8 C10 H10 119.9 . . ?
C10 C11 C12 118.41(18) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
N2 C12 C11 123.43(18) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N3 C13 C14 123.02(18) . . ?
N3 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 119.14(18) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.54(17) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 117.46(17) . . ?
C17 C16 C18 118.97(17) . . ?
C15 C16 C18 123.56(17) . . ?
N3 C17 C16 122.78(16) . . ?
N3 C17 C21 117.61(15) . . ?
C16 C17 C21 119.61(16) . . ?
C19 C18 C16 121.47(17) . . ?
C19 C18 H18 119.3 . . ?
C16 C18 H18 119.3 . . ?
C18 C19 C20 121.06(18) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C22 117.71(17) . . ?
C21 C20 C19 119.19(17) . . ?
C22 C20 C19 123.10(17) . . ?
N4 C21 C20 122.09(16) . . ?
N4 C21 C17 118.21(15) . . ?
C20 C21 C17 119.70(16) . . ?
C23 C22 C20 119.85(17) . . ?
C23 C22 H22 120.1 . . ?
C20 C22 H22 120.1 . . ?
C22 C23 C24 118.56(17) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N4 C24 C23 123.38(17) . . ?
N4 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O1 C25 O2 123.41(16) . . ?
O1 C25 C26 119.50(15) . . ?
O2 C25 C26 117.02(14) . . ?
C27 C26 C31 120.39(16) . . ?
C27 C26 C25 117.43(15) . . ?
C31 C26 C25 122.17(16) . . ?
C28 C27 C26 120.49(17) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.39(18) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.43(18) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 121.51(18) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 117.76(17) . . ?
C30 C31 C32 119.90(17) . . ?
C26 C31 C32 122.29(16) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 C33 112.52(17) . . ?
O3 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
O3 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C1 N1 C5 118.08(15) . . ?
C1 N1 Mn1 126.90(13) . . ?
C5 N1 Mn1 114.87(11) . . ?
C12 N2 C9 118.15(16) . . ?
C12 N2 Mn1 126.72(12) . . ?
C9 N2 Mn1 114.95(11) . . ?
C13 N3 C17 118.03(15) . . ?
C13 N3 Mn1 127.35(12) . . ?
C17 N3 Mn1 114.58(11) . . ?
C24 N4 C21 118.39(15) . . ?
C24 N4 Mn1 125.88(12) . . ?
C21 N4 Mn1 115.30(11) . . ?
C25 O1 Mn1 132.92(11) . . ?
C25 O2 Mn1 127.42(11) . 2_667 ?
C34 O3 H3A 108.9(17) . . ?
O6B Cl1 O7 69.4(5) . . ?
O6B Cl1 O5 125.5(4) . . ?
O7 Cl1 O5 113.62(16) . . ?
O6B Cl1 O4 118.6(4) . . ?
O7 Cl1 O4 111.59(13) . . ?
O5 Cl1 O4 110.33(9) . . ?
O7 Cl1 O6 108.63(16) . . ?
O5 Cl1 O6 104.82(11) . . ?
O4 Cl1 O6 107.44(10) . . ?
O6B Cl1 O7B 101.2(7) . . ?
O5 Cl1 O7B 93.8(6) . . ?
O4 Cl1 O7B 98.3(5) . . ?
O6 Cl1 O7B 140.1(5) . . ?
O1 Mn1 O2 95.79(5) . 2_667 ?
O1 Mn1 N4 89.83(5) . . ?
O2 Mn1 N4 90.38(5) 2_667 . ?
O1 Mn1 N1 91.97(5) . . ?
O2 Mn1 N1 168.38(5) 2_667 . ?
N4 Mn1 N1 98.30(5) . . ?
O1 Mn1 N2 98.31(5) . . ?
O2 Mn1 N2 96.13(5) 2_667 . ?
N4 Mn1 N2 168.99(5) . . ?
N1 Mn1 N2 74.14(5) . . ?
O1 Mn1 N3 163.59(5) . . ?
O2 Mn1 N3 85.66(5) 2_667 . ?
N4 Mn1 N3 73.80(5) . . ?
N1 Mn1 N3 89.35(5) . . ?
N2 Mn1 N3 97.78(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.5(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C6 178.52(17) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C6 C4 C5 N1 -178.50(16) . . . . ?
C3 C4 C5 C9 -179.94(16) . . . . ?
C6 C4 C5 C9 0.5(2) . . . . ?
C5 C4 C6 C7 -0.4(3) . . . . ?
C3 C4 C6 C7 -179.91(19) . . . . ?
C4 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C10 179.54(18) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C10 C8 C9 N2 0.0(3) . . . . ?
C7 C8 C9 N2 179.73(16) . . . . ?
C10 C8 C9 C5 -179.43(16) . . . . ?
C7 C8 C9 C5 0.2(3) . . . . ?
N1 C5 C9 N2 -0.9(2) . . . . ?
C4 C5 C9 N2 -179.96(15) . . . . ?
N1 C5 C9 C8 178.62(15) . . . . ?
C4 C5 C9 C8 -0.5(2) . . . . ?
C9 C8 C10 C11 0.0(3) . . . . ?
C7 C8 C10 C11 -179.69(17) . . . . ?
C8 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 N2 0.3(3) . . . . ?
N3 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C14 C15 C16 C18 -178.79(17) . . . . ?
C15 C16 C17 N3 1.6(3) . . . . ?
C18 C16 C17 N3 -179.59(16) . . . . ?
C15 C16 C17 C21 -178.69(16) . . . . ?
C18 C16 C17 C21 0.2(3) . . . . ?
C17 C16 C18 C19 0.2(3) . . . . ?
C15 C16 C18 C19 178.99(18) . . . . ?
C16 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C18 C19 C20 C22 -179.87(18) . . . . ?
C22 C20 C21 N4 1.2(3) . . . . ?
C19 C20 C21 N4 -178.06(16) . . . . ?
C22 C20 C21 C17 -179.73(16) . . . . ?
C19 C20 C21 C17 1.0(3) . . . . ?
N3 C17 C21 N4 -1.9(2) . . . . ?
C16 C17 C21 N4 178.33(15) . . . . ?
N3 C17 C21 C20 179.00(15) . . . . ?
C16 C17 C21 C20 -0.8(2) . . . . ?
C21 C20 C22 C23 0.1(3) . . . . ?
C19 C20 C22 C23 179.36(17) . . . . ?
C20 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 N4 1.1(3) . . . . ?
O1 C25 C26 C27 -46.1(2) . . . . ?
O2 C25 C26 C27 130.99(17) . . . . ?
O1 C25 C26 C31 134.64(17) . . . . ?
O2 C25 C26 C31 -48.2(2) . . . . ?
C31 C26 C27 C28 1.4(3) . . . . ?
C25 C26 C27 C28 -177.88(15) . . . . ?
C26 C27 C28 C29 -1.4(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C31 1.3(3) . . . . ?
C29 C30 C31 C26 -1.3(3) . . . . ?
C29 C30 C31 C32 -178.94(18) . . . . ?
C27 C26 C31 C30 0.0(2) . . . . ?
C25 C26 C31 C30 179.20(16) . . . . ?
C27 C26 C31 C32 177.55(16) . . . . ?
C25 C26 C31 C32 -3.3(3) . . . . ?
C2 C1 N1 C5 -1.5(3) . . . . ?
C2 C1 N1 Mn1 -176.96(12) . . . . ?
C4 C5 N1 C1 0.2(2) . . . . ?
C9 C5 N1 C1 -178.84(15) . . . . ?
C4 C5 N1 Mn1 176.20(13) . . . . ?
C9 C5 N1 Mn1 -2.84(19) . . . . ?
C11 C12 N2 C9 -0.3(3) . . . . ?
C11 C12 N2 Mn1 174.54(13) . . . . ?
C8 C9 N2 C12 0.1(2) . . . . ?
C5 C9 N2 C12 179.61(15) . . . . ?
C8 C9 N2 Mn1 -175.34(13) . . . . ?
C5 C9 N2 Mn1 4.15(19) . . . . ?
C14 C13 N3 C17 0.5(3) . . . . ?
C14 C13 N3 Mn1 -176.98(13) . . . . ?
C16 C17 N3 C13 -1.8(2) . . . . ?
C21 C17 N3 C13 178.45(15) . . . . ?
C16 C17 N3 Mn1 175.99(13) . . . . ?
C21 C17 N3 Mn1 -3.77(19) . . . . ?
C23 C24 N4 C21 0.2(3) . . . . ?
C23 C24 N4 Mn1 172.25(13) . . . . ?
C20 C21 N4 C24 -1.4(2) . . . . ?
C17 C21 N4 C24 179.55(15) . . . . ?
C20 C21 N4 Mn1 -174.24(13) . . . . ?
C17 C21 N4 Mn1 6.69(19) . . . . ?
O2 C25 O1 Mn1 115.95(17) . . . . ?
C26 C25 O1 Mn1 -67.1(2) . . . . ?
O1 C25 O2 Mn1 -23.1(2) . . . 2_667 ?
C26 C25 O2 Mn1 159.93(11) . . . 2_667 ?
C25 O1 Mn1 O2 -106.47(15) . . . 2_667 ?
C25 O1 Mn1 N4 163.16(15) . . . . ?
C25 O1 Mn1 N1 64.86(15) . . . . ?
C25 O1 Mn1 N2 -9.39(16) . . . . ?
C25 O1 Mn1 N3 159.24(17) . . . . ?
C24 N4 Mn1 O1 2.63(14) . . . . ?
C21 N4 Mn1 O1 174.89(12) . . . . ?
C24 N4 Mn1 O2 -93.16(14) . . . 2_667 ?
C21 N4 Mn1 O2 79.10(12) . . . 2_667 ?
C24 N4 Mn1 N1 94.59(14) . . . . ?
C21 N4 Mn1 N1 -93.15(12) . . . . ?
C24 N4 Mn1 N2 140.5(3) . . . . ?
C21 N4 Mn1 N2 -47.3(3) . . . . ?
C24 N4 Mn1 N3 -178.52(15) . . . . ?
C21 N4 Mn1 N3 -6.27(11) . . . . ?
C1 N1 Mn1 O1 81.15(14) . . . . ?
C5 N1 Mn1 O1 -94.45(11) . . . . ?
C1 N1 Mn1 O2 -146.9(2) . . . 2_667 ?
C5 N1 Mn1 O2 37.5(3) . . . 2_667 ?
C1 N1 Mn1 N4 -8.97(15) . . . . ?
C5 N1 Mn1 N4 175.44(11) . . . . ?
C1 N1 Mn1 N2 179.23(15) . . . . ?
C5 N1 Mn1 N2 3.64(11) . . . . ?
C1 N1 Mn1 N3 -82.49(14) . . . . ?
C5 N1 Mn1 N3 101.92(12) . . . . ?
C12 N2 Mn1 O1 -89.43(15) . . . . ?
C9 N2 Mn1 O1 85.58(12) . . . . ?
C12 N2 Mn1 O2 7.36(15) . . . 2_667 ?
C9 N2 Mn1 O2 -177.63(11) . . . 2_667 ?
C12 N2 Mn1 N4 133.3(3) . . . . ?
C9 N2 Mn1 N4 -51.7(3) . . . . ?
C12 N2 Mn1 N1 -179.12(16) . . . . ?
C9 N2 Mn1 N1 -4.11(11) . . . . ?
C12 N2 Mn1 N3 93.80(15) . . . . ?
C9 N2 Mn1 N3 -91.20(12) . . . . ?
C13 N3 Mn1 O1 -173.10(15) . . . . ?
C17 N3 Mn1 O1 9.4(2) . . . . ?
C13 N3 Mn1 O2 91.14(14) . . . 2_667 ?
C17 N3 Mn1 O2 -86.39(11) . . . 2_667 ?
C13 N3 Mn1 N4 -177.19(15) . . . . ?
C17 N3 Mn1 N4 5.27(11) . . . . ?
C13 N3 Mn1 N1 -78.35(15) . . . . ?
C17 N3 Mn1 N1 104.11(12) . . . . ?
C13 N3 Mn1 N2 -4.46(15) . . . . ?
C17 N3 Mn1 N2 178.00(11) . . . . ?

#===end

#--------------------------------------
# Compound 3
#--------------------------------------

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 785949'
#TrackingRef '- compounds1-6.cif'

_audit_creation_date             2007-11-15T17:04:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C62 H40 Cl4 Mn2 N8 O12'
_chemical_formula_sum            'C62 H40 Cl4 Mn2 N8 O12'
_chemical_formula_weight         1340.7324
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5307(2)
_cell_length_b                   12.0676(2)
_cell_length_c                   13.4362(3)
_cell_angle_alpha                65.6420(10)
_cell_angle_beta                 88.2400(10)
_cell_angle_gamma                84.0110(10)
_cell_volume                     1399.96(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9516
_cell_measurement_theta_min      2.698
_cell_measurement_theta_max      30.473
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             682
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.797505
_exptl_absorpt_correction_T_max  0.96

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'BrukerAXS ApexII-CCD area detector '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.03
_diffrn_reflns_number            41743
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_full        30.57
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             8521
_reflns_number_gt                7128
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0398P)^2^+0.5595P] 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_number_reflns         8521
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.081
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.48531(2) 0.083712(17) 0.578884(15) 0.01089(5) Uani 1 1 d . . .
N1 N 0.31754(11) -0.00977(10) 0.69698(9) 0.0136(2) Uani 1 1 d . A .
C2 C 0.18777(14) -0.02318(13) 0.67274(11) 0.0175(3) Uani 1 1 d . . .
H2 H 0.1588 0.0121 0.5999 0.021 Uiso 1 1 calc R . .
C3 C 0.09304(15) -0.08779(15) 0.75177(12) 0.0227(3) Uani 1 1 d . . .
H3 H 0.0028 -0.0940 0.7315 0.027 Uiso 1 1 calc R . .
C4 C 0.13451(15) -0.14175(14) 0.85932(12) 0.0226(3) Uani 1 1 d . . .
H4 H 0.0726 -0.1850 0.9128 0.027 Uiso 1 1 calc R . .
C5 C 0.27175(15) -0.13125(13) 0.88824(11) 0.0174(3) Uani 1 1 d . . .
C6 C 0.32522(16) -0.18958(13) 0.99841(11) 0.0214(3) Uani 1 1 d . . .
H6 H 0.2673 -0.2349 1.0542 0.026 Uiso 1 1 calc R . .
C7 C 0.45869(16) -0.17946(13) 1.02216(11) 0.0212(3) Uani 1 1 d . . .
H7 H 0.4923 -0.2201 1.0937 0.025 Uiso 1 1 calc R . .
C8 C 0.54957(15) -0.10693(12) 0.93863(11) 0.0165(3) Uani 1 1 d . . .
C9 C 0.68769(15) -0.09085(13) 0.96085(12) 0.0199(3) Uani 1 1 d . . .
H9 H 0.7249 -0.1301 1.0314 0.024 Uiso 1 1 calc R . .
C10 C 0.76666(15) -0.01705(14) 0.87774(12) 0.0206(3) Uani 1 1 d . . .
H10 H 0.8575 -0.0047 0.8913 0.025 Uiso 1 1 calc R . .
C11 C 0.70856(14) 0.03940(13) 0.77216(11) 0.0166(3) Uani 1 1 d . . .
H11 H 0.7629 0.0897 0.7163 0.020 Uiso 1 1 calc R . .
N12 N 0.57935(12) 0.02483(10) 0.74752(9) 0.0135(2) Uani 1 1 d . A .
C13 C 0.49968(13) -0.04725(11) 0.83007(10) 0.0126(2) Uani 1 1 d . . .
C14 C 0.35947(14) -0.06218(12) 0.80383(10) 0.0133(2) Uani 1 1 d . . .
N15 N 0.36972(12) 0.27135(10) 0.52034(9) 0.0135(2) Uani 1 1 d . A .
C16 C 0.23244(14) 0.29683(13) 0.53040(11) 0.0163(3) Uani 1 1 d . . .
H16 H 0.1805 0.2341 0.5754 0.020 Uiso 1 1 calc R . .
C17 C 0.16262(15) 0.41408(14) 0.47612(12) 0.0212(3) Uani 1 1 d . . .
H17 H 0.0661 0.4279 0.4847 0.025 Uiso 1 1 calc R . .
C18 C 0.23660(17) 0.50829(13) 0.41042(12) 0.0223(3) Uani 1 1 d . . .
H18 H 0.1912 0.5865 0.3739 0.027 Uiso 1 1 calc R . .
C19 C 0.38303(16) 0.48481(12) 0.39894(11) 0.0190(3) Uani 1 1 d . . .
C20 C 0.47023(19) 0.57796(13) 0.33294(12) 0.0262(3) Uani 1 1 d . . .
H20 H 0.4300 0.6581 0.2969 0.031 Uiso 1 1 calc R . .
C21 C 0.60970(19) 0.55113(13) 0.32229(13) 0.0279(4) Uani 1 1 d . . .
H21 H 0.6638 0.6129 0.2790 0.033 Uiso 1 1 calc R . .
C22 C 0.67518(16) 0.42831(13) 0.37708(12) 0.0210(3) Uani 1 1 d . . .
C23 C 0.81910(17) 0.39512(14) 0.36654(13) 0.0254(3) Uani 1 1 d . . .
H23 H 0.8768 0.4540 0.3234 0.030 Uiso 1 1 calc R . .
C24 C 0.87376(16) 0.27575(14) 0.42016(13) 0.0229(3) Uani 1 1 d . . .
H24 H 0.9689 0.2529 0.4145 0.028 Uiso 1 1 calc R . .
C25 C 0.78442(14) 0.18866(13) 0.48366(11) 0.0173(3) Uani 1 1 d . . .
H25 H 0.8223 0.1077 0.5191 0.021 Uiso 1 1 calc R . .
N26 N 0.64750(12) 0.21629(10) 0.49578(9) 0.0141(2) Uani 1 1 d . A .
C27 C 0.59314(14) 0.33514(12) 0.44327(11) 0.0150(3) Uani 1 1 d . . .
C28 C 0.44489(14) 0.36417(12) 0.45520(10) 0.0146(2) Uani 1 1 d . . .
O29 O 0.39765(10) 0.07423(8) 0.43282(8) 0.01468(19) Uani 1 1 d . . .
C30 C 0.28782(14) 0.14029(12) 0.37471(10) 0.0145(2) Uani 1 1 d . . .
O31 O 0.16685(11) 0.11328(10) 0.39568(9) 0.0238(2) Uani 1 1 d . A .
C32A C 0.3329(8) 0.2620(9) 0.2812(9) 0.0136(10) Uani 0.5205(13) 1 d P A 1
C33A C 0.2261(3) 0.3543(3) 0.2281(2) 0.0183(6) Uani 0.5205(13) 1 d P A 1
H33A H 0.1321 0.3422 0.2456 0.022 Uiso 0.5205(13) 1 calc PR A 1
C34A C 0.2617(3) 0.4646(3) 0.1487(2) 0.0214(6) Uani 0.5205(13) 1 d P A 1
H34A H 0.1913 0.5268 0.1124 0.026 Uiso 0.5205(13) 1 calc PR A 1
C35A C 0.4022(3) 0.4821(3) 0.1232(2) 0.0196(6) Uani 0.5205(13) 1 d P A 1
H35A H 0.4266 0.5561 0.0704 0.024 Uiso 0.5205(13) 1 calc PR A 1
C36A C 0.5065(4) 0.3873(3) 0.1777(2) 0.0155(6) Uani 0.5205(13) 1 d P A 1
Cl3A Cl 0.68244(7) 0.40798(6) 0.14458(5) 0.02047(18) Uani 0.5205(13) 1 d P A 1
C38A C 0.4719(5) 0.2777(5) 0.2586(4) 0.0109(8) Uani 0.5205(13) 1 d P A 1
H38A H 0.5421 0.2161 0.2967 0.013 Uiso 0.5205(13) 1 calc PR A 1
Cl3B Cl 0.03938(12) 0.50111(9) 0.04440(8) 0.0471(3) Uani 0.4795(13) 1 d P . 2
C32B C 0.2986(9) 0.2500(10) 0.2774(11) 0.0136(10) Uani 0.4795(13) 1 d P A 2
C33B C 0.1785(4) 0.3154(3) 0.2128(2) 0.0186(6) Uani 0.4795(13) 1 d P A 2
H33B H 0.0907 0.2861 0.2319 0.022 Uiso 0.4795(13) 1 calc PR A 2
C34B C 0.1905(4) 0.4225(3) 0.1215(3) 0.0268(7) Uani 0.4795(13) 1 d P A 2
C35B C 0.3199(5) 0.4690(3) 0.0906(3) 0.0318(8) Uani 0.4795(13) 1 d P A 2
H35B H 0.3258 0.5426 0.0301 0.038 Uiso 0.4795(13) 1 calc PR A 2
C36B C 0.4402(5) 0.4051(4) 0.1506(3) 0.0262(8) Uani 0.4795(13) 1 d P A 2
H36B H 0.5274 0.4353 0.1305 0.031 Uiso 0.4795(13) 1 calc PR A 2
C38B C 0.4294(6) 0.2946(6) 0.2416(5) 0.0196(11) Uani 0.4795(13) 1 d P A 2
H38B H 0.5110 0.2497 0.2793 0.024 Uiso 0.4795(13) 1 calc PR A 2
Cl1W Cl 0.04349(3) 0.23373(3) 0.79212(3) 0.01876(8) Uani 1 1 d . . .
O3W O -0.03294(11) 0.21244(10) 0.71142(9) 0.0255(2) Uani 1 1 d . . .
O4W O 0.19269(12) 0.20736(13) 0.78084(9) 0.0358(3) Uani 1 1 d . . .
O1W O 0.00212(12) 0.15621(12) 0.89974(9) 0.0315(3) Uani 1 1 d . . .
O2W O 0.01426(16) 0.35941(12) 0.77460(13) 0.0495(4) 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
N15 0.0126(5) 0.0138(5) 0.0140(5) -0.0059(4) 0.0010(4) -0.0004(4)
C16 0.0136(6) 0.0195(6) 0.0182(6) -0.0106(5) 0.0003(5) 0.0002(5)
C17 0.0158(7) 0.0245(7) 0.0259(7) -0.0147(6) -0.0043(5) 0.0064(5)
C18 0.0271(8) 0.0181(6) 0.0205(7) -0.0089(5) -0.0061(6) 0.0087(6)
C19 0.0277(8) 0.0131(6) 0.0146(6) -0.0052(5) 0.0007(5) 0.0028(5)
C20 0.0422(10) 0.0111(6) 0.0211(7) -0.0035(5) 0.0062(6) 0.0006(6)
C21 0.0416(10) 0.0148(6) 0.0257(8) -0.0064(6) 0.0145(7) -0.0091(6)
C22 0.0254(7) 0.0164(6) 0.0231(7) -0.0094(5) 0.0093(6) -0.0082(5)
C23 0.0245(8) 0.0256(7) 0.0311(8) -0.0147(6) 0.0140(6) -0.0147(6)
C24 0.0141(7) 0.0296(8) 0.0300(8) -0.0164(6) 0.0076(6) -0.0078(6)
C25 0.0121(6) 0.0197(6) 0.0216(7) -0.0099(5) 0.0015(5) -0.0027(5)
N26 0.0125(5) 0.0144(5) 0.0158(5) -0.0064(4) 0.0020(4) -0.0024(4)
C27 0.0161(6) 0.0126(6) 0.0166(6) -0.0061(5) 0.0034(5) -0.0032(5)
C28 0.0178(6) 0.0123(6) 0.0139(6) -0.0058(5) 0.0018(5) -0.0008(5)
N1 0.0105(5) 0.0160(5) 0.0131(5) -0.0050(4) -0.0003(4) -0.0009(4)
C2 0.0120(6) 0.0234(7) 0.0169(6) -0.0078(5) -0.0009(5) -0.0024(5)
C3 0.0116(6) 0.0340(8) 0.0234(7) -0.0117(6) 0.0019(5) -0.0080(6)
C4 0.0165(7) 0.0311(8) 0.0206(7) -0.0094(6) 0.0063(5) -0.0106(6)
C5 0.0170(6) 0.0196(6) 0.0153(6) -0.0062(5) 0.0030(5) -0.0052(5)
C6 0.0240(7) 0.0220(7) 0.0146(6) -0.0033(5) 0.0050(5) -0.0062(6)
C7 0.0236(7) 0.0232(7) 0.0122(6) -0.0027(5) -0.0013(5) -0.0019(6)
C8 0.0163(6) 0.0172(6) 0.0149(6) -0.0059(5) -0.0021(5) 0.0006(5)
C9 0.0182(7) 0.0249(7) 0.0159(6) -0.0079(5) -0.0053(5) 0.0006(5)
C10 0.0131(6) 0.0279(7) 0.0231(7) -0.0130(6) -0.0034(5) -0.0012(5)
C11 0.0130(6) 0.0203(6) 0.0182(6) -0.0091(5) 0.0007(5) -0.0035(5)
N12 0.0111(5) 0.0150(5) 0.0143(5) -0.0058(4) -0.0005(4) -0.0017(4)
C13 0.0124(6) 0.0127(5) 0.0127(6) -0.0056(5) 0.0000(4) -0.0001(4)
C14 0.0120(6) 0.0139(6) 0.0132(6) -0.0050(5) 0.0009(4) -0.0012(4)
O29 0.0126(4) 0.0149(4) 0.0166(4) -0.0074(4) -0.0051(3) 0.0037(3)
C30 0.0146(6) 0.0157(6) 0.0126(6) -0.0064(5) -0.0024(5) 0.0039(5)
O31 0.0121(5) 0.0341(6) 0.0261(5) -0.0135(5) -0.0027(4) -0.0002(4)
C32A 0.008(4) 0.0130(19) 0.0167(10) -0.0034(11) 0.006(3) -0.003(2)
C33A 0.0167(14) 0.0203(14) 0.0153(13) -0.0053(11) -0.0005(10) 0.0012(11)
C34A 0.0203(14) 0.0179(13) 0.0174(13) -0.0006(10) -0.0030(11) 0.0071(11)
C35A 0.0253(16) 0.0154(14) 0.0144(12) -0.0032(11) 0.0002(11) 0.0013(12)
C36A 0.0170(15) 0.0165(13) 0.0137(13) -0.0071(10) 0.0012(11) 0.0000(12)
Cl3A 0.0194(3) 0.0255(3) 0.0162(3) -0.0075(2) 0.0028(2) -0.0064(2)
C38A 0.011(2) 0.0099(16) 0.0101(16) -0.0031(12) -0.0022(14) 0.0023(15)
Cl3B 0.0481(6) 0.0365(5) 0.0320(5) 0.0077(4) -0.0124(4) 0.0118(4)
C32B 0.008(4) 0.0130(19) 0.0167(10) -0.0034(11) 0.006(3) -0.003(2)
C33B 0.0194(16) 0.0161(14) 0.0158(14) -0.0027(11) -0.0025(11) 0.0018(12)
C34B 0.0332(19) 0.0204(15) 0.0202(15) -0.0027(12) -0.0008(13) 0.0015(13)
C35B 0.046(2) 0.0193(16) 0.0240(17) -0.0021(13) 0.0091(18) -0.0066(15)
C36B 0.029(2) 0.025(2) 0.026(2) -0.0105(17) 0.0146(16) -0.0109(19)
C38B 0.018(3) 0.021(2) 0.021(2) -0.0113(19) -0.003(2) 0.004(2)
Mn1 0.00877(9) 0.01095(9) 0.01152(9) -0.00319(7) 0.00000(7) -0.00093(7)
Cl1W 0.01468(15) 0.01946(15) 0.01774(15) -0.00263(12) -0.00165(11) -0.00389(12)
O3W 0.0203(5) 0.0318(6) 0.0233(5) -0.0090(5) -0.0052(4) -0.0060(4)
O4W 0.0133(5) 0.0673(9) 0.0214(6) -0.0127(6) 0.0000(4) -0.0044(5)
O1W 0.0275(6) 0.0447(7) 0.0185(5) -0.0067(5) 0.0068(4) -0.0160(5)
O2W 0.0563(9) 0.0210(6) 0.0690(10) -0.0151(6) -0.0259(8) -0.0008(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
N15 C16 1.3282(17) . ?
N15 C28 1.3617(16) . ?
N15 Mn1 2.2412(11) . ?
C16 C17 1.3996(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.411(2) . ?
C18 H18 0.9300 . ?
C19 C28 1.4068(18) . ?
C19 C20 1.438(2) . ?
C20 C21 1.352(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.436(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.408(2) . ?
C22 C27 1.4080(18) . ?
C23 C24 1.370(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.3999(19) . ?
C24 H24 0.9300 . ?
C25 N26 1.3347(17) . ?
C25 H25 0.9300 . ?
N26 C27 1.3623(17) . ?
N26 Mn1 2.2655(11) . ?
C27 C28 1.4402(19) . ?
N1 C2 1.3311(17) . ?
N1 C14 1.3618(17) . ?
N1 Mn1 2.2563(11) . ?
C2 C3 1.3984(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(2) . ?
C4 H4 0.9300 . ?
C5 C14 1.4097(18) . ?
C5 C6 1.435(2) . ?
C6 C7 1.351(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.4367(19) . ?
C7 H7 0.9300 . ?
C8 C13 1.4060(18) . ?
C8 C9 1.409(2) . ?
C9 C10 1.369(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(2) . ?
C10 H10 0.9300 . ?
C11 N12 1.3323(17) . ?
C11 H11 0.9300 . ?
N12 C13 1.3616(16) . ?
N12 Mn1 2.2596(11) . ?
C13 C14 1.4402(18) . ?
O29 C30 1.3052(15) . ?
O29 Mn1 2.1667(9) 2_656 ?
O29 Mn1 2.2065(10) . ?
C30 O31 1.2237(17) . ?
C30 C32B 1.437(12) . ?
C30 C32A 1.580(9) . ?
C32A C38A 1.366(8) . ?
C32A C33A 1.392(11) . ?
C33A C34A 1.388(4) . ?
C33A H33A 0.9300 . ?
C34A C35A 1.388(4) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.396(4) . ?
C35A H35A 0.9300 . ?
C36A C38A 1.387(6) . ?
C36A Cl3A 1.738(3) . ?
C38A H38A 0.9300 . ?
Cl3B Cl3B 1.440(2) 2_565 ?
Cl3B C34B 1.745(4) . ?
C32B C38B 1.402(8) . ?
C32B C33B 1.412(11) . ?
C33B C34B 1.380(4) . ?
C33B H33B 0.9300 . ?
C34B C35B 1.389(5) . ?
C35B C36B 1.384(6) . ?
C35B H35B 0.9300 . ?
C36B C38B 1.401(8) . ?
C36B H36B 0.9300 . ?
C38B H38B 0.9300 . ?
Mn1 O29 2.1667(9) 2_656 ?
Cl1W O1W 1.4310(11) . ?
Cl1W O2W 1.4334(13) . ?
Cl1W O4W 1.4417(12) . ?
Cl1W O3W 1.4455(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
C16 N15 C28 118.09(11) . . ?
C16 N15 Mn1 125.77(9) . . ?
C28 N15 Mn1 115.37(8) . . ?
N15 C16 C17 122.74(13) . . ?
N15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 119.88(13) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 118.89(13) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C28 C19 C18 117.70(13) . . ?
C28 C19 C20 119.23(13) . . ?
C18 C19 C20 123.07(13) . . ?
C21 C20 C19 121.21(13) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.78(14) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C27 117.55(13) . . ?
C23 C22 C21 122.97(13) . . ?
C27 C22 C21 119.48(14) . . ?
C24 C23 C22 119.67(13) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.07(13) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N26 C25 C24 123.14(13) . . ?
N26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 N26 C27 117.91(11) . . ?
C25 N26 Mn1 127.08(9) . . ?
C27 N26 Mn1 114.60(8) . . ?
N26 C27 C22 122.66(12) . . ?
N26 C27 C28 117.70(11) . . ?
C22 C27 C28 119.62(12) . . ?
N15 C28 C19 122.69(12) . . ?
N15 C28 C27 117.64(11) . . ?
C19 C28 C27 119.66(12) . . ?
C2 N1 C14 118.10(11) . . ?
C2 N1 Mn1 127.23(9) . . ?
C14 N1 Mn1 114.58(8) . . ?
N1 C2 C3 123.06(13) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 119.33(13) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.39(13) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C14 117.67(12) . . ?
C4 C5 C6 122.75(13) . . ?
C14 C5 C6 119.57(13) . . ?
C7 C6 C5 120.81(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 121.06(13) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C13 C8 C9 117.79(12) . . ?
C13 C8 C7 119.50(13) . . ?
C9 C8 C7 122.70(13) . . ?
C10 C9 C8 119.50(13) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.98(13) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N12 C11 C10 123.32(13) . . ?
N12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 N12 C13 117.96(11) . . ?
C11 N12 Mn1 127.10(9) . . ?
C13 N12 Mn1 114.29(8) . . ?
N12 C13 C8 122.43(12) . . ?
N12 C13 C14 118.07(11) . . ?
C8 C13 C14 119.50(12) . . ?
N1 C14 C5 122.43(12) . . ?
N1 C14 C13 118.09(11) . . ?
C5 C14 C13 119.47(12) . . ?
C30 O29 Mn1 127.54(8) . 2_656 ?
C30 O29 Mn1 127.01(8) . . ?
Mn1 O29 Mn1 104.97(4) 2_656 . ?
O31 C30 O29 123.56(12) . . ?
O31 C30 C32B 113.6(3) . . ?
O29 C30 C32B 122.8(3) . . ?
O31 C30 C32A 125.8(3) . . ?
O29 C30 C32A 110.5(3) . . ?
C38A C32A C33A 121.8(7) . . ?
C38A C32A C30 120.7(8) . . ?
C33A C32A C30 117.4(5) . . ?
C34A C33A C32A 119.2(4) . . ?
C34A C33A H33A 120.4 . . ?
C32A C33A H33A 120.4 . . ?
C35A C34A C33A 120.1(3) . . ?
C35A C34A H34A 119.9 . . ?
C33A C34A H34A 119.9 . . ?
C34A C35A C36A 119.2(3) . . ?
C34A C35A H35A 120.4 . . ?
C36A C35A H35A 120.4 . . ?
C38A C36A C35A 121.0(3) . . ?
C38A C36A Cl3A 119.6(3) . . ?
C35A C36A Cl3A 119.4(2) . . ?
C32A C38A C36A 118.7(5) . . ?
C32A C38A H38A 120.7 . . ?
C36A C38A H38A 120.7 . . ?
Cl3B Cl3B C34B 137.18(17) 2_565 . ?
C38B C32B C33B 117.4(9) . . ?
C38B C32B C30 121.2(8) . . ?
C33B C32B C30 121.4(5) . . ?
C34B C33B C32B 120.5(5) . . ?
C34B C33B H33B 119.8 . . ?
C32B C33B H33B 119.8 . . ?
C33B C34B C35B 121.3(3) . . ?
C33B C34B Cl3B 119.0(3) . . ?
C35B C34B Cl3B 119.7(3) . . ?
C36B C35B C34B 119.6(3) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C35B C36B C38B 119.5(4) . . ?
C35B C36B H36B 120.3 . . ?
C38B C36B H36B 120.3 . . ?
C36B C38B C32B 121.6(6) . . ?
C36B C38B H38B 119.2 . . ?
C32B C38B H38B 119.2 . . ?
O29 Mn1 O29 75.03(4) 2_656 . ?
O29 Mn1 N15 157.56(4) 2_656 . ?
O29 Mn1 N15 86.39(4) . . ?
O29 Mn1 N1 99.52(4) 2_656 . ?
O29 Mn1 N1 97.36(4) . . ?
N15 Mn1 N1 95.18(4) . . ?
O29 Mn1 N12 89.12(4) 2_656 . ?
O29 Mn1 N12 160.75(4) . . ?
N15 Mn1 N12 111.27(4) . . ?
N1 Mn1 N12 74.18(4) . . ?
O29 Mn1 N26 96.34(4) 2_656 . ?
O29 Mn1 N26 98.61(4) . . ?
N15 Mn1 N26 73.78(4) . . ?
N1 Mn1 N26 159.90(4) . . ?
N12 Mn1 N26 93.89(4) . . ?
O1W Cl1W O2W 109.91(9) . . ?
O1W Cl1W O4W 109.07(7) . . ?
O2W Cl1W O4W 109.26(9) . . ?
O1W Cl1W O3W 110.15(7) . . ?
O2W Cl1W O3W 109.11(8) . . ?
O4W Cl1W O3W 109.31(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N15 C16 C17 0.7(2) . . . . ?
Mn1 N15 C16 C17 -168.77(10) . . . . ?
N15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C17 C18 C19 C28 0.8(2) . . . . ?
C17 C18 C19 C20 -179.18(14) . . . . ?
C28 C19 C20 C21 1.4(2) . . . . ?
C18 C19 C20 C21 -178.60(15) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 178.42(16) . . . . ?
C20 C21 C22 C27 -0.5(2) . . . . ?
C27 C22 C23 C24 -0.2(2) . . . . ?
C21 C22 C23 C24 -179.11(16) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C23 C24 C25 N26 -0.7(2) . . . . ?
C24 C25 N26 C27 0.2(2) . . . . ?
C24 C25 N26 Mn1 172.35(11) . . . . ?
C25 N26 C27 C22 0.4(2) . . . . ?
Mn1 N26 C27 C22 -172.76(11) . . . . ?
C25 N26 C27 C28 179.04(12) . . . . ?
Mn1 N26 C27 C28 5.90(16) . . . . ?
C23 C22 C27 N26 -0.4(2) . . . . ?
C21 C22 C27 N26 178.60(14) . . . . ?
C23 C22 C27 C28 -179.01(14) . . . . ?
C21 C22 C27 C28 0.0(2) . . . . ?
C16 N15 C28 C19 0.1(2) . . . . ?
Mn1 N15 C28 C19 170.67(11) . . . . ?
C16 N15 C28 C27 -178.89(12) . . . . ?
Mn1 N15 C28 C27 -8.32(15) . . . . ?
C18 C19 C28 N15 -0.9(2) . . . . ?
C20 C19 C28 N15 179.14(13) . . . . ?
C18 C19 C28 C27 178.10(13) . . . . ?
C20 C19 C28 C27 -1.9(2) . . . . ?
N26 C27 C28 N15 1.56(19) . . . . ?
C22 C27 C28 N15 -179.74(13) . . . . ?
N26 C27 C28 C19 -177.47(13) . . . . ?
C22 C27 C28 C19 1.2(2) . . . . ?
C14 N1 C2 C3 0.3(2) . . . . ?
Mn1 N1 C2 C3 176.93(11) . . . . ?
N1 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C14 1.5(2) . . . . ?
C3 C4 C5 C6 -177.19(15) . . . . ?
C4 C5 C6 C7 178.41(15) . . . . ?
C14 C5 C6 C7 -0.2(2) . . . . ?
C5 C6 C7 C8 2.0(2) . . . . ?
C6 C7 C8 C13 -1.1(2) . . . . ?
C6 C7 C8 C9 177.79(14) . . . . ?
C13 C8 C9 C10 1.2(2) . . . . ?
C7 C8 C9 C10 -177.79(14) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C9 C10 C11 N12 -0.3(2) . . . . ?
C10 C11 N12 C13 1.1(2) . . . . ?
C10 C11 N12 Mn1 -169.12(11) . . . . ?
C11 N12 C13 C8 -0.73(19) . . . . ?
Mn1 N12 C13 C8 170.71(10) . . . . ?
C11 N12 C13 C14 179.40(12) . . . . ?
Mn1 N12 C13 C14 -9.16(15) . . . . ?
C9 C8 C13 N12 -0.4(2) . . . . ?
C7 C8 C13 N12 178.61(13) . . . . ?
C9 C8 C13 C14 179.49(12) . . . . ?
C7 C8 C13 C14 -1.5(2) . . . . ?
C2 N1 C14 C5 1.2(2) . . . . ?
Mn1 N1 C14 C5 -175.80(10) . . . . ?
C2 N1 C14 C13 -179.76(12) . . . . ?
Mn1 N1 C14 C13 3.22(15) . . . . ?
C4 C5 C14 N1 -2.1(2) . . . . ?
C6 C5 C14 N1 176.60(13) . . . . ?
C4 C5 C14 C13 178.87(13) . . . . ?
C6 C5 C14 C13 -2.4(2) . . . . ?
N12 C13 C14 N1 4.08(18) . . . . ?
C8 C13 C14 N1 -175.80(12) . . . . ?
N12 C13 C14 C5 -176.86(12) . . . . ?
C8 C13 C14 C5 3.26(19) . . . . ?
Mn1 O29 C30 O31 83.78(16) 2_656 . . . ?
Mn1 O29 C30 O31 -86.93(16) . . . . ?
Mn1 O29 C30 C32B -94.0(6) 2_656 . . . ?
Mn1 O29 C30 C32B 95.3(6) . . . . ?
Mn1 O29 C30 C32A -100.4(5) 2_656 . . . ?
Mn1 O29 C30 C32A 88.9(5) . . . . ?
O31 C30 C32A C38A -174.0(6) . . . . ?
O29 C30 C32A C38A 10.3(10) . . . . ?
C32B C30 C32A C38A -146(5) . . . . ?
O31 C30 C32A C33A 9.9(10) . . . . ?
O29 C30 C32A C33A -165.8(6) . . . . ?
C32B C30 C32A C33A 38(3) . . . . ?
C38A C32A C33A C34A 1.2(12) . . . . ?
C30 C32A C33A C34A 177.3(5) . . . . ?
C32A C33A C34A C35A -0.2(7) . . . . ?
C33A C34A C35A C36A 0.5(5) . . . . ?
C34A C35A C36A C38A -1.8(5) . . . . ?
C34A C35A C36A Cl3A 179.0(2) . . . . ?
C33A C32A C38A C36A -2.4(12) . . . . ?
C30 C32A C38A C36A -178.3(6) . . . . ?
C35A C36A C38A C32A 2.7(8) . . . . ?
Cl3A C36A C38A C32A -178.1(6) . . . . ?
O31 C30 C32B C38B 179.6(8) . . . . ?
O29 C30 C32B C38B -2.4(13) . . . . ?
C32A C30 C32B C38B 24(3) . . . . ?
O31 C30 C32B C33B -1.8(12) . . . . ?
O29 C30 C32B C33B 176.2(6) . . . . ?
C32A C30 C32B C33B -157(5) . . . . ?
C38B C32B C33B C34B -3.3(13) . . . . ?
C30 C32B C33B C34B 178.0(7) . . . . ?
C32B C33B C34B C35B -0.1(8) . . . . ?
C32B C33B C34B Cl3B -179.6(7) . . . . ?
Cl3B Cl3B C34B C33B -86.9(4) 2_565 . . . ?
Cl3B Cl3B C34B C35B 93.6(4) 2_565 . . . ?
C33B C34B C35B C36B 1.9(6) . . . . ?
Cl3B C34B C35B C36B -178.6(3) . . . . ?
C34B C35B C36B C38B -0.2(6) . . . . ?
C35B C36B C38B C32B -3.4(10) . . . . ?
C33B C32B C38B C36B 5.1(14) . . . . ?
C30 C32B C38B C36B -176.2(7) . . . . ?
C30 O29 Mn1 O29 172.39(13) . . . 2_656 ?
Mn1 O29 Mn1 O29 0.0 2_656 . . 2_656 ?
C30 O29 Mn1 N15 -20.31(11) . . . . ?
Mn1 O29 Mn1 N15 167.30(4) 2_656 . . . ?
C30 O29 Mn1 N1 74.45(11) . . . . ?
Mn1 O29 Mn1 N1 -97.94(4) 2_656 . . . ?
C30 O29 Mn1 N12 136.82(12) . . . . ?
Mn1 O29 Mn1 N12 -35.57(13) 2_656 . . . ?
C30 O29 Mn1 N26 -93.30(11) . . . . ?
Mn1 O29 Mn1 N26 94.31(4) 2_656 . . . ?
C16 N15 Mn1 O29 111.80(13) . . . 2_656 ?
C28 N15 Mn1 O29 -57.93(15) . . . 2_656 ?
C16 N15 Mn1 O29 77.99(11) . . . . ?
C28 N15 Mn1 O29 -91.74(9) . . . . ?
C16 N15 Mn1 N1 -19.08(11) . . . . ?
C28 N15 Mn1 N1 171.18(9) . . . . ?
C16 N15 Mn1 N12 -94.10(11) . . . . ?
C28 N15 Mn1 N12 96.16(10) . . . . ?
C16 N15 Mn1 N26 178.04(12) . . . . ?
C28 N15 Mn1 N26 8.31(9) . . . . ?
C2 N1 Mn1 O29 -96.16(11) . . . 2_656 ?
C14 N1 Mn1 O29 80.54(9) . . . 2_656 ?
C2 N1 Mn1 O29 -20.18(12) . . . . ?
C14 N1 Mn1 O29 156.51(9) . . . . ?
C2 N1 Mn1 N15 66.83(12) . . . . ?
C14 N1 Mn1 N15 -116.48(9) . . . . ?
C2 N1 Mn1 N12 177.49(12) . . . . ?
C14 N1 Mn1 N12 -5.81(9) . . . . ?
C2 N1 Mn1 N26 122.19(14) . . . . ?
C14 N1 Mn1 N26 -61.11(16) . . . . ?
C11 N12 Mn1 O29 78.24(11) . . . 2_656 ?
C13 N12 Mn1 O29 -92.26(9) . . . 2_656 ?
C11 N12 Mn1 O29 112.43(14) . . . . ?
C13 N12 Mn1 O29 -58.07(16) . . . . ?
C11 N12 Mn1 N15 -92.16(11) . . . . ?
C13 N12 Mn1 N15 97.34(9) . . . . ?
C11 N12 Mn1 N1 178.39(12) . . . . ?
C13 N12 Mn1 N1 7.89(9) . . . . ?
C11 N12 Mn1 N26 -18.06(11) . . . . ?
C13 N12 Mn1 N26 171.44(9) . . . . ?
C25 N26 Mn1 O29 -20.42(12) . . . 2_656 ?
C27 N26 Mn1 O29 151.98(9) . . . 2_656 ?
C25 N26 Mn1 O29 -96.18(12) . . . . ?
C27 N26 Mn1 O29 76.22(10) . . . . ?
C25 N26 Mn1 N15 -179.84(12) . . . . ?
C27 N26 Mn1 N15 -7.44(9) . . . . ?
C25 N26 Mn1 N1 121.58(14) . . . . ?
C27 N26 Mn1 N1 -66.02(16) . . . . ?
C25 N26 Mn1 N12 69.13(12) . . . . ?
C27 N26 Mn1 N12 -118.47(10) . . . . ?

#===end

#--------------------------------------
# Compound 4
#----------------------------------------

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 785950'

_audit_creation_date             2009-05-22T17:39:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C64 H46 Mn2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C64 H46 Cl2 Mn2 N8 O12'
_chemical_formula_weight         1299.87
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5435(4)
_cell_length_b                   12.0805(5)
_cell_length_c                   13.3549(5)
_cell_angle_alpha                66.425(2)
_cell_angle_beta                 88.325(2)
_cell_angle_gamma                84.093(2)
_cell_volume                     1403.57(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1988
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.79
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             666
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.900

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_number            20050
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_full        26.4
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_reflns_number_total             5596
_reflns_number_gt                4274
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR-97 (Giacovazzo et all, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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^)+(0.0375P)^2^+0.9626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5596
_refine_ls_number_parameters     462
_refine_ls_number_restraints     189
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.48565(4) 0.08516(3) 0.57802(3) 0.01367(11) Uani 1 1 d . . .
N1 N 0.3181(2) -0.00567(18) 0.69653(16) 0.0161(4) Uani 1 1 d . . .
C2 C 0.1881(3) -0.0195(2) 0.6724(2) 0.0192(6) Uani 1 1 d . . .
H2 H 0.1581 0.0163 0.5980 0.023 Uiso 1 1 calc R . .
C3 C 0.0941(3) -0.0838(2) 0.7509(2) 0.0231(6) Uani 1 1 d . . .
H3 H 0.0019 -0.0899 0.7301 0.028 Uiso 1 1 calc R . .
C4 C 0.1362(3) -0.1381(3) 0.8585(2) 0.0255(6) Uani 1 1 d . . .
H4 H 0.0731 -0.1815 0.9131 0.031 Uiso 1 1 calc R . .
C5 C 0.2743(3) -0.1286(2) 0.8870(2) 0.0207(6) Uani 1 1 d . . .
C6 C 0.3291(3) -0.1881(2) 0.9968(2) 0.0251(6) Uani 1 1 d . . .
H6 H 0.2708 -0.2350 1.0536 0.030 Uiso 1 1 calc R . .
C7 C 0.4630(3) -0.1778(2) 1.0201(2) 0.0247(6) Uani 1 1 d . . .
H7 H 0.4985 -0.2200 1.0927 0.030 Uiso 1 1 calc R . .
C8 C 0.5521(3) -0.1045(2) 0.9371(2) 0.0197(6) Uani 1 1 d . . .
C9 C 0.6901(3) -0.0882(2) 0.9591(2) 0.0227(6) Uani 1 1 d . . .
H9 H 0.7290 -0.1288 1.0308 0.027 Uiso 1 1 calc R . .
C10 C 0.7678(3) -0.0138(2) 0.8768(2) 0.0230(6) Uani 1 1 d . . .
H10 H 0.8605 -0.0009 0.8908 0.028 Uiso 1 1 calc R . .
C11 C 0.7088(3) 0.0432(2) 0.7717(2) 0.0197(6) Uani 1 1 d . . .
H11 H 0.7637 0.0948 0.7149 0.024 Uiso 1 1 calc R . .
N12 N 0.5793(2) 0.02891(18) 0.74704(16) 0.0154(4) Uani 1 1 d . . .
C13 C 0.5014(2) -0.0442(2) 0.82946(19) 0.0150(5) Uani 1 1 d . . .
C14 C 0.3606(2) -0.0585(2) 0.80310(19) 0.0152(5) Uani 1 1 d . . .
N15 N 0.3711(2) 0.27201(18) 0.51972(16) 0.0156(4) Uani 1 1 d . . .
C16 C 0.2339(3) 0.2983(2) 0.5293(2) 0.0180(5) Uani 1 1 d . . .
H16 H 0.1806 0.2354 0.5755 0.022 Uiso 1 1 calc R . .
C17 C 0.1649(3) 0.4141(2) 0.4747(2) 0.0231(6) Uani 1 1 d . . .
H17 H 0.0663 0.4285 0.4829 0.028 Uiso 1 1 calc R . .
C18 C 0.2394(3) 0.5067(2) 0.4095(2) 0.0236(6) Uani 1 1 d . . .
H18 H 0.1933 0.5859 0.3720 0.028 Uiso 1 1 calc R . .
C19 C 0.3852(3) 0.4836(2) 0.3984(2) 0.0222(6) Uani 1 1 d . . .
C20 C 0.4733(3) 0.5745(2) 0.3328(2) 0.0275(6) Uani 1 1 d . . .
H20 H 0.4325 0.6556 0.2952 0.033 Uiso 1 1 calc R . .
C21 C 0.6127(3) 0.5478(2) 0.3231(2) 0.0287(7) Uani 1 1 d . . .
H21 H 0.6684 0.6103 0.2796 0.034 Uiso 1 1 calc R . .
C22 C 0.6776(3) 0.4255(2) 0.3781(2) 0.0242(6) Uani 1 1 d . . .
C23 C 0.8211(3) 0.3923(3) 0.3682(2) 0.0284(7) Uani 1 1 d . . .
H23 H 0.8805 0.4517 0.3249 0.034 Uiso 1 1 calc R . .
C24 C 0.8748(3) 0.2741(2) 0.4211(2) 0.0249(6) Uani 1 1 d . . .
H24 H 0.9717 0.2504 0.4154 0.030 Uiso 1 1 calc R . .
C25 C 0.7848(2) 0.1882(2) 0.4838(2) 0.0189(6) Uani 1 1 d . . .
H25 H 0.8229 0.1061 0.5197 0.023 Uiso 1 1 calc R . .
N26 N 0.6481(2) 0.21623(18) 0.49556(17) 0.0166(5) Uani 1 1 d . . .
C27 C 0.5946(3) 0.3345(2) 0.4433(2) 0.0180(5) Uani 1 1 d . . .
C28 C 0.4463(3) 0.3635(2) 0.4548(2) 0.0172(5) Uani 1 1 d . . .
O29 O 0.39607(17) 0.07182(15) 0.43371(14) 0.0171(4) Uani 1 1 d . . .
C30 C 0.2878(3) 0.1378(2) 0.3748(2) 0.0171(5) Uani 1 1 d . . .
O31 O 0.16628(18) 0.11130(16) 0.39553(15) 0.0241(4) Uani 1 1 d . A .
C32 C 0.3299(9) 0.2542(8) 0.2853(7) 0.0259(5) Uani 0.50 1 d PDU A -1
C33 C 0.4737(7) 0.2708(6) 0.2611(6) 0.0253(5) Uani 0.50 1 d PDU A -1
H33 H 0.5439 0.2070 0.2995 0.030 Uiso 0.50 1 calc PR A -1
C34 C 0.5142(6) 0.3783(5) 0.1823(5) 0.0256(5) Uani 0.50 1 d PDU A -1
C35 C 0.4071(6) 0.4722(5) 0.1299(4) 0.0272(5) Uani 0.50 1 d PDU A -1
H35 H 0.4320 0.5474 0.0768 0.033 Uiso 0.50 1 calc PR A -1
C36 C 0.2658(6) 0.4573(5) 0.1541(4) 0.0280(5) Uani 0.50 1 d PDU A -1
H36 H 0.1954 0.5217 0.1177 0.034 Uiso 0.50 1 calc PR A -1
C37 C 0.2282(6) 0.3494(5) 0.2305(5) 0.0270(5) Uani 0.50 1 d PDU A -1
H37 H 0.1314 0.3394 0.2463 0.032 Uiso 0.50 1 calc PR A -1
C38 C 0.6661(6) 0.3982(5) 0.1505(4) 0.0257(7) Uani 0.50 1 d PDU A -1
H38A H 0.7287 0.3397 0.2086 0.039 Uiso 0.50 1 calc PR A -1
H38B H 0.6829 0.4809 0.1399 0.039 Uiso 0.50 1 calc PR A -1
H38C H 0.6851 0.3871 0.0824 0.039 Uiso 0.50 1 calc PR A -1
C32B C 0.3051(9) 0.2483(8) 0.2757(7) 0.0258(5) Uani 0.50 1 d PDU A -2
C33B C 0.1841(6) 0.3137(5) 0.2102(4) 0.0271(5) Uani 0.50 1 d PDU A -2
H33B H 0.0949 0.2835 0.2299 0.032 Uiso 0.50 1 calc PR A -2
C34B C 0.1937(6) 0.4200(5) 0.1188(4) 0.0294(5) Uani 0.50 1 d PDU A -2
C35B C 0.3262(6) 0.4596(5) 0.0924(5) 0.0288(5) Uani 0.50 1 d PDU A -2
H35B H 0.3355 0.5331 0.0307 0.035 Uiso 0.50 1 calc PR A -2
C36B C 0.4478(7) 0.3947(5) 0.1537(5) 0.0269(5) Uani 0.50 1 d PDU A -2
H36B H 0.5371 0.4245 0.1328 0.032 Uiso 0.50 1 calc PR A -2
C37B C 0.4373(7) 0.2887(6) 0.2435(6) 0.0254(5) Uani 0.50 1 d PDU A -2
H37B H 0.5195 0.2432 0.2834 0.031 Uiso 0.50 1 calc PR A -2
C38B C 0.0648(6) 0.4914(5) 0.0511(5) 0.0345(7) Uani 0.50 1 d PDU A -2
H38D H -0.0143 0.4413 0.0713 0.052 Uiso 0.50 1 calc PR A -2
H38E H 0.0850 0.5142 -0.0266 0.052 Uiso 0.50 1 calc PR A -2
H38F H 0.0403 0.5648 0.0649 0.052 Uiso 0.50 1 calc PR A -2
Cl1W Cl 0.04359(6) 0.23852(6) 0.79286(5) 0.02088(15) Uani 1 1 d . . .
O1W O 0.0006(2) 0.16260(19) 0.89977(15) 0.0346(5) Uani 1 1 d . . .
O2W O 0.0171(2) 0.36379(19) 0.7763(2) 0.0502(7) Uani 1 1 d . . .
O3W O -0.03329(19) 0.21848(17) 0.71129(15) 0.0282(5) Uani 1 1 d . . .
O4W O 0.19228(19) 0.21027(19) 0.78203(15) 0.0330(5) 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 0.0087(2) 0.0146(2) 0.0169(2) -0.00544(15) -0.00059(14) -0.00103(15)
N1 0.0131(11) 0.0179(11) 0.0169(11) -0.0068(9) -0.0012(8) -0.0012(9)
C2 0.0134(13) 0.0246(14) 0.0206(14) -0.0099(11) -0.0034(10) -0.0016(11)
C3 0.0126(13) 0.0313(16) 0.0252(15) -0.0101(12) -0.0008(10) -0.0059(11)
C4 0.0156(14) 0.0325(16) 0.0273(16) -0.0096(13) 0.0073(11) -0.0092(12)
C5 0.0152(14) 0.0277(15) 0.0193(14) -0.0092(12) 0.0019(10) -0.0036(11)
C6 0.0231(15) 0.0283(15) 0.0184(15) -0.0036(12) 0.0035(11) -0.0027(12)
C7 0.0250(15) 0.0300(16) 0.0151(14) -0.0054(12) -0.0034(11) 0.0002(12)
C8 0.0164(14) 0.0228(14) 0.0189(14) -0.0082(11) -0.0030(10) 0.0022(11)
C9 0.0181(14) 0.0276(15) 0.0215(15) -0.0097(12) -0.0067(11) 0.0036(12)
C10 0.0131(14) 0.0302(15) 0.0274(16) -0.0134(12) -0.0067(11) 0.0006(12)
C11 0.0146(13) 0.0213(14) 0.0242(15) -0.0095(11) -0.0004(10) -0.0040(11)
N12 0.0106(11) 0.0171(11) 0.0199(12) -0.0086(9) -0.0014(8) -0.0019(9)
C13 0.0121(13) 0.0173(13) 0.0164(13) -0.0081(10) -0.0005(9) 0.0006(10)
C14 0.0115(13) 0.0175(13) 0.0166(13) -0.0072(10) -0.0006(9) 0.0006(10)
N15 0.0104(11) 0.0174(11) 0.0201(12) -0.0087(9) 0.0006(8) -0.0015(9)
C16 0.0117(13) 0.0229(14) 0.0236(14) -0.0135(11) 0.0001(10) -0.0019(11)
C17 0.0132(13) 0.0262(15) 0.0342(17) -0.0177(13) -0.0040(11) 0.0035(11)
C18 0.0211(15) 0.0180(14) 0.0320(16) -0.0116(12) -0.0095(11) 0.0066(11)
C19 0.0198(14) 0.0166(13) 0.0302(16) -0.0098(12) -0.0031(11) 0.0009(11)
C20 0.0297(17) 0.0132(14) 0.0338(17) -0.0035(12) -0.0016(12) -0.0005(12)
C21 0.0268(16) 0.0169(14) 0.0368(18) -0.0035(12) 0.0025(12) -0.0085(12)
C22 0.0185(14) 0.0186(14) 0.0329(17) -0.0072(12) 0.0011(11) -0.0040(11)
C23 0.0164(15) 0.0266(16) 0.0382(18) -0.0072(13) 0.0049(12) -0.0091(12)
C24 0.0106(13) 0.0306(16) 0.0322(16) -0.0107(13) 0.0018(11) -0.0040(12)
C25 0.0111(13) 0.0223(14) 0.0248(15) -0.0112(11) -0.0001(10) 0.0002(11)
N26 0.0112(11) 0.0170(11) 0.0224(12) -0.0087(9) -0.0008(8) -0.0011(9)
C27 0.0156(13) 0.0158(13) 0.0218(14) -0.0065(11) -0.0006(10) -0.0029(11)
C28 0.0136(13) 0.0182(13) 0.0213(14) -0.0098(11) -0.0008(10) -0.0001(11)
O29 0.0133(9) 0.0185(9) 0.0199(10) -0.0088(7) -0.0027(7) 0.0017(7)
C30 0.0189(14) 0.0168(13) 0.0170(14) -0.0091(10) -0.0024(10) 0.0037(11)
O31 0.0141(10) 0.0276(11) 0.0291(11) -0.0105(9) -0.0058(8) 0.0034(8)
C32 0.0326(13) 0.0209(9) 0.0202(10) -0.0055(8) 0.0026(9) 0.0035(9)
C33 0.0325(13) 0.0203(9) 0.0198(10) -0.0060(7) 0.0023(9) 0.0028(9)
C34 0.0325(13) 0.0210(9) 0.0196(10) -0.0055(8) 0.0015(9) 0.0024(9)
C35 0.0331(13) 0.0220(9) 0.0207(10) -0.0040(8) 0.0021(9) 0.0030(9)
C36 0.0333(13) 0.0226(9) 0.0215(11) -0.0034(8) 0.0021(9) 0.0037(9)
C37 0.0327(13) 0.0218(9) 0.0210(10) -0.0045(8) 0.0023(8) 0.0036(8)
C38 0.0323(13) 0.0216(12) 0.0198(13) -0.0056(11) 0.0005(11) 0.0012(11)
C32B 0.0325(13) 0.0208(9) 0.0202(10) -0.0055(8) 0.0026(8) 0.0034(9)
C33B 0.0329(13) 0.0217(9) 0.0211(11) -0.0044(8) 0.0023(9) 0.0038(9)
C34B 0.0340(12) 0.0236(9) 0.0227(10) -0.0028(8) 0.0021(8) 0.0040(9)
C35B 0.0344(13) 0.0229(9) 0.0221(10) -0.0033(8) 0.0025(8) 0.0032(9)
C36B 0.0335(13) 0.0216(9) 0.0209(10) -0.0049(8) 0.0028(8) 0.0027(9)
C37B 0.0328(13) 0.0204(9) 0.0199(10) -0.0061(7) 0.0024(9) 0.0028(9)
C38B 0.0359(14) 0.0281(13) 0.0264(13) 0.0010(11) 0.0014(11) 0.0055(12)
Cl1W 0.0158(3) 0.0208(3) 0.0222(4) -0.0040(3) -0.0027(2) -0.0031(3)
O1W 0.0259(11) 0.0505(13) 0.0223(11) -0.0070(10) 0.0065(8) -0.0149(10)
O2W 0.0529(15) 0.0225(12) 0.0738(18) -0.0177(11) -0.0243(13) 0.0035(11)
O3W 0.0213(10) 0.0353(11) 0.0256(11) -0.0083(9) -0.0065(8) -0.0069(9)
O4W 0.0140(10) 0.0557(14) 0.0240(11) -0.0100(10) 0.0004(8) -0.0050(9)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 O29 2.1637(16) 2_656 ?
Mn1 O29 2.2010(16) . ?
Mn1 N15 2.244(2) . ?
Mn1 N1 2.256(2) . ?
Mn1 N12 2.263(2) . ?
Mn1 N26 2.266(2) . ?
N1 C2 1.334(3) . ?
N1 C14 1.361(3) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(4) . ?
C4 H4 0.9500 . ?
C5 C14 1.408(3) . ?
C5 C6 1.437(4) . ?
C6 C7 1.353(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.432(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.400(3) . ?
C8 C9 1.408(4) . ?
C9 C10 1.366(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C11 N12 1.334(3) . ?
C11 H11 0.9500 . ?
N12 C13 1.362(3) . ?
C13 C14 1.443(3) . ?
N15 C16 1.329(3) . ?
N15 C28 1.360(3) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(4) . ?
C18 H18 0.9500 . ?
C19 C28 1.411(3) . ?
C19 C20 1.434(4) . ?
C20 C21 1.351(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.441(4) . ?
C21 H21 0.9500 . ?
C22 C27 1.403(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.365(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(4) . ?
C24 H24 0.9500 . ?
C25 N26 1.334(3) . ?
C25 H25 0.9500 . ?
N26 C27 1.365(3) . ?
C27 C28 1.441(3) . ?
O29 C30 1.304(3) . ?
O29 Mn1 2.1637(16) 2_656 ?
C30 O31 1.229(3) . ?
C30 C32B 1.477(9) . ?
C30 C32 1.520(9) . ?
C32 C37 1.392(10) . ?
C32 C33 1.417(10) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.411(7) . ?
C34 C38 1.515(7) . ?
C35 C36 1.390(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C32B C37B 1.394(10) . ?
C32B C33B 1.429(9) . ?
C33B C34B 1.382(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.384(8) . ?
C34B C38B 1.516(7) . ?
C35B C36B 1.409(8) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.371(8) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
Cl1W O1W 1.430(2) . ?
Cl1W O2W 1.435(2) . ?
Cl1W O3W 1.4415(18) . ?
Cl1W O4W 1.4419(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
O29 Mn1 O29 75.37(7) 2_656 . ?
O29 Mn1 N15 157.63(7) 2_656 . ?
O29 Mn1 N15 86.72(7) . . ?
O29 Mn1 N1 100.14(7) 2_656 . ?
O29 Mn1 N1 96.82(7) . . ?
N15 Mn1 N1 95.12(7) . . ?
O29 Mn1 N12 88.93(7) 2_656 . ?
O29 Mn1 N12 160.26(7) . . ?
N15 Mn1 N12 111.10(7) . . ?
N1 Mn1 N12 73.91(7) . . ?
O29 Mn1 N26 95.92(7) 2_656 . ?
O29 Mn1 N26 99.61(7) . . ?
N15 Mn1 N26 73.66(7) . . ?
N1 Mn1 N26 159.44(7) . . ?
N12 Mn1 N26 93.76(7) . . ?
C2 N1 C14 117.9(2) . . ?
C2 N1 Mn1 127.14(17) . . ?
C14 N1 Mn1 114.80(15) . . ?
N1 C2 C3 123.2(2) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C14 C5 C4 117.7(2) . . ?
C14 C5 C6 119.6(2) . . ?
C4 C5 C6 122.6(2) . . ?
C7 C6 C5 120.6(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C13 C8 C9 117.6(2) . . ?
C13 C8 C7 119.7(2) . . ?
C9 C8 C7 122.6(2) . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N12 C11 C10 123.3(2) . . ?
N12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 N12 C13 117.7(2) . . ?
C11 N12 Mn1 126.99(17) . . ?
C13 N12 Mn1 114.42(15) . . ?
N12 C13 C8 122.8(2) . . ?
N12 C13 C14 117.7(2) . . ?
C8 C13 C14 119.5(2) . . ?
N1 C14 C5 122.6(2) . . ?
N1 C14 C13 118.0(2) . . ?
C5 C14 C13 119.4(2) . . ?
C16 N15 C28 117.8(2) . . ?
C16 N15 Mn1 125.96(17) . . ?
C28 N15 Mn1 115.45(15) . . ?
N15 C16 C17 122.9(2) . . ?
N15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C28 117.3(2) . . ?
C18 C19 C20 123.7(2) . . ?
C28 C19 C20 119.0(2) . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C27 C22 C23 118.0(2) . . ?
C27 C22 C21 119.2(2) . . ?
C23 C22 C21 122.8(2) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
N26 C25 C24 123.2(2) . . ?
N26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C25 N26 C27 117.9(2) . . ?
C25 N26 Mn1 126.98(17) . . ?
C27 N26 Mn1 114.78(15) . . ?
N26 C27 C22 122.4(2) . . ?
N26 C27 C28 117.5(2) . . ?
C22 C27 C28 120.2(2) . . ?
N15 C28 C19 122.9(2) . . ?
N15 C28 C27 117.7(2) . . ?
C19 C28 C27 119.4(2) . . ?
C30 O29 Mn1 127.95(15) . 2_656 ?
C30 O29 Mn1 127.17(15) . . ?
Mn1 O29 Mn1 104.63(7) 2_656 . ?
O31 C30 O29 123.0(2) . . ?
O31 C30 C32B 115.7(4) . . ?
O29 C30 C32B 121.3(4) . . ?
O31 C30 C32 125.2(4) . . ?
O29 C30 C32 111.7(4) . . ?
C37 C32 C33 118.8(7) . . ?
C37 C32 C30 120.4(7) . . ?
C33 C32 C30 120.6(6) . . ?
C34 C33 C32 121.3(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 117.5(5) . . ?
C33 C34 C38 123.2(5) . . ?
C35 C34 C38 119.3(5) . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.9(6) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C37B C32B C33B 119.3(7) . . ?
C37B C32B C30 121.4(6) . . ?
C33B C32B C30 119.3(6) . . ?
C34B C33B C32B 121.6(6) . . ?
C34B C33B H33B 119.2 . . ?
C32B C33B H33B 119.2 . . ?
C33B C34B C35B 117.1(5) . . ?
C33B C34B C38B 121.7(5) . . ?
C35B C34B C38B 121.2(5) . . ?
C34B C35B C36B 122.4(5) . . ?
C34B C35B H35B 118.8 . . ?
C36B C35B H35B 118.8 . . ?
C37B C36B C35B 120.0(6) . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C32B 119.4(6) . . ?
C36B C37B H37B 120.3 . . ?
C32B C37B H37B 120.3 . . ?
C34B C38B H38D 109.5 . . ?
C34B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C34B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
O1W Cl1W O2W 110.02(14) . . ?
O1W Cl1W O3W 110.13(12) . . ?
O2W Cl1W O3W 109.01(12) . . ?
O1W Cl1W O4W 109.13(12) . . ?
O2W Cl1W O4W 109.13(14) . . ?
O3W Cl1W O4W 109.39(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O29 Mn1 N1 C2 -96.4(2) 2_656 . . . ?
O29 Mn1 N1 C2 -20.1(2) . . . . ?
N15 Mn1 N1 C2 67.1(2) . . . . ?
N12 Mn1 N1 C2 177.7(2) . . . . ?
N26 Mn1 N1 C2 122.7(2) . . . . ?
O29 Mn1 N1 C14 78.73(17) 2_656 . . . ?
O29 Mn1 N1 C14 155.02(16) . . . . ?
N15 Mn1 N1 C14 -117.68(16) . . . . ?
N12 Mn1 N1 C14 -7.17(15) . . . . ?
N26 Mn1 N1 C14 -62.1(3) . . . . ?
C14 N1 C2 C3 0.8(4) . . . . ?
Mn1 N1 C2 C3 175.82(18) . . . . ?
N1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C14 2.8(4) . . . . ?
C3 C4 C5 C6 -176.6(3) . . . . ?
C14 C5 C6 C7 -0.4(4) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C13 -1.3(4) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C7 C8 C9 C10 -177.8(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 N12 0.1(4) . . . . ?
C10 C11 N12 C13 0.7(4) . . . . ?
C10 C11 N12 Mn1 -167.52(18) . . . . ?
O29 Mn1 N12 C11 77.3(2) 2_656 . . . ?
O29 Mn1 N12 C11 114.2(2) . . . . ?
N15 Mn1 N12 C11 -92.5(2) . . . . ?
N1 Mn1 N12 C11 178.2(2) . . . . ?
N26 Mn1 N12 C11 -18.6(2) . . . . ?
O29 Mn1 N12 C13 -91.22(16) 2_656 . . . ?
O29 Mn1 N12 C13 -54.4(3) . . . . ?
N15 Mn1 N12 C13 98.98(16) . . . . ?
N1 Mn1 N12 C13 9.65(15) . . . . ?
N26 Mn1 N12 C13 172.91(16) . . . . ?
C11 N12 C13 C8 -0.5(3) . . . . ?
Mn1 N12 C13 C8 169.15(18) . . . . ?
C11 N12 C13 C14 179.2(2) . . . . ?
Mn1 N12 C13 C14 -11.1(3) . . . . ?
C9 C8 C13 N12 -0.4(4) . . . . ?
C7 C8 C13 N12 178.6(2) . . . . ?
C9 C8 C13 C14 179.9(2) . . . . ?
C7 C8 C13 C14 -1.1(4) . . . . ?
C2 N1 C14 C5 1.6(3) . . . . ?
Mn1 N1 C14 C5 -174.08(18) . . . . ?
C2 N1 C14 C13 179.7(2) . . . . ?
Mn1 N1 C14 C13 4.1(3) . . . . ?
C4 C5 C14 N1 -3.3(4) . . . . ?
C6 C5 C14 N1 176.1(2) . . . . ?
C4 C5 C14 C13 178.5(2) . . . . ?
C6 C5 C14 C13 -2.1(4) . . . . ?
N12 C13 C14 N1 4.8(3) . . . . ?
C8 C13 C14 N1 -175.4(2) . . . . ?
N12 C13 C14 C5 -177.0(2) . . . . ?
C8 C13 C14 C5 2.8(3) . . . . ?
O29 Mn1 N15 C16 113.4(2) 2_656 . . . ?
O29 Mn1 N15 C16 76.98(19) . . . . ?
N1 Mn1 N15 C16 -19.6(2) . . . . ?
N12 Mn1 N15 C16 -94.29(19) . . . . ?
N26 Mn1 N15 C16 178.0(2) . . . . ?
O29 Mn1 N15 C28 -56.0(3) 2_656 . . . ?
O29 Mn1 N15 C28 -92.49(17) . . . . ?
N1 Mn1 N15 C28 170.95(16) . . . . ?
N12 Mn1 N15 C28 96.24(17) . . . . ?
N26 Mn1 N15 C28 8.53(16) . . . . ?
C28 N15 C16 C17 1.0(3) . . . . ?
Mn1 N15 C16 C17 -168.22(18) . . . . ?
N15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C28 1.2(4) . . . . ?
C17 C18 C19 C20 -179.4(3) . . . . ?
C18 C19 C20 C21 -178.9(3) . . . . ?
C28 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C27 -0.9(4) . . . . ?
C20 C21 C22 C23 178.1(3) . . . . ?
C27 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C24 -178.7(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 N26 -0.6(4) . . . . ?
C24 C25 N26 C27 0.2(4) . . . . ?
C24 C25 N26 Mn1 172.61(19) . . . . ?
O29 Mn1 N26 C25 -20.2(2) 2_656 . . . ?
O29 Mn1 N26 C25 -96.3(2) . . . . ?
N15 Mn1 N26 C25 -180.0(2) . . . . ?
N1 Mn1 N26 C25 121.1(2) . . . . ?
N12 Mn1 N26 C25 69.1(2) . . . . ?
O29 Mn1 N26 C27 152.47(17) 2_656 . . . ?
O29 Mn1 N26 C27 76.35(17) . . . . ?
N15 Mn1 N26 C27 -7.32(16) . . . . ?
N1 Mn1 N26 C27 -66.2(3) . . . . ?
N12 Mn1 N26 C27 -118.22(17) . . . . ?
C25 N26 C27 C22 0.5(4) . . . . ?
Mn1 N26 C27 C22 -172.8(2) . . . . ?
C25 N26 C27 C28 178.8(2) . . . . ?
Mn1 N26 C27 C28 5.5(3) . . . . ?
C23 C22 C27 N26 -0.8(4) . . . . ?
C21 C22 C27 N26 178.3(2) . . . . ?
C23 C22 C27 C28 -179.0(2) . . . . ?
C21 C22 C27 C28 0.1(4) . . . . ?
C16 N15 C28 C19 0.3(3) . . . . ?
Mn1 N15 C28 C19 170.67(19) . . . . ?
C16 N15 C28 C27 -179.2(2) . . . . ?
Mn1 N15 C28 C27 -8.9(3) . . . . ?
C18 C19 C28 N15 -1.4(4) . . . . ?
C20 C19 C28 N15 179.2(2) . . . . ?
C18 C19 C28 C27 178.1(2) . . . . ?
C20 C19 C28 C27 -1.3(4) . . . . ?
N26 C27 C28 N15 2.2(3) . . . . ?
C22 C27 C28 N15 -179.4(2) . . . . ?
N26 C27 C28 C19 -177.3(2) . . . . ?
C22 C27 C28 C19 1.0(4) . . . . ?
O29 Mn1 O29 C30 174.6(2) 2_656 . . . ?
N15 Mn1 O29 C30 -18.9(2) . . . . ?
N1 Mn1 O29 C30 75.9(2) . . . . ?
N12 Mn1 O29 C30 136.3(2) . . . . ?
N26 Mn1 O29 C30 -91.7(2) . . . . ?
O29 Mn1 O29 Mn1 0.0 2_656 . . 2_656 ?
N15 Mn1 O29 Mn1 166.48(8) . . . 2_656 ?
N1 Mn1 O29 Mn1 -98.74(8) . . . 2_656 ?
N12 Mn1 O29 Mn1 -38.3(2) . . . 2_656 ?
N26 Mn1 O29 Mn1 93.67(8) . . . 2_656 ?
Mn1 O29 C30 O31 84.9(3) 2_656 . . . ?
Mn1 O29 C30 O31 -88.6(3) . . . . ?
Mn1 O29 C30 C32B -93.2(5) 2_656 . . . ?
Mn1 O29 C30 C32B 93.4(5) . . . . ?
Mn1 O29 C30 C32 -99.9(4) 2_656 . . . ?
Mn1 O29 C30 C32 86.7(5) . . . . ?
O31 C30 C32 C37 10.3(10) . . . . ?
O29 C30 C32 C37 -164.8(6) . . . . ?
C32B C30 C32 C37 46(4) . . . . ?
O31 C30 C32 C33 -173.8(5) . . . . ?
O29 C30 C32 C33 11.1(9) . . . . ?
C32B C30 C32 C33 -138(5) . . . . ?
C37 C32 C33 C34 -1.7(11) . . . . ?
C30 C32 C33 C34 -177.6(6) . . . . ?
C32 C33 C34 C35 2.2(10) . . . . ?
C32 C33 C34 C38 -177.4(6) . . . . ?
C33 C34 C35 C36 -1.4(9) . . . . ?
C38 C34 C35 C36 178.3(5) . . . . ?
C34 C35 C36 C37 0.0(9) . . . . ?
C35 C36 C37 C32 0.5(10) . . . . ?
C33 C32 C37 C36 0.3(11) . . . . ?
C30 C32 C37 C36 176.2(6) . . . . ?
O31 C30 C32B C37B 179.6(6) . . . . ?
O29 C30 C32B C37B -2.3(10) . . . . ?
C32 C30 C32B C37B 32(3) . . . . ?
O31 C30 C32B C33B -1.8(9) . . . . ?
O29 C30 C32B C33B 176.3(5) . . . . ?
C32 C30 C32B C33B -150(5) . . . . ?
C37B C32B C33B C34B -3.6(11) . . . . ?
C30 C32B C33B C34B 177.7(6) . . . . ?
C32B C33B C34B C35B 0.9(9) . . . . ?
C32B C33B C34B C38B -178.2(7) . . . . ?
C33B C34B C35B C36B 1.1(9) . . . . ?
C38B C34B C35B C36B -179.8(6) . . . . ?
C34B C35B C36B C37B -0.4(9) . . . . ?
C35B C36B C37B C32B -2.4(10) . . . . ?
C33B C32B C37B C36B 4.3(12) . . . . ?
C30 C32B C37B C36B -177.1(7) . . . . ?

#===end

#--------------------------------------
# Compound 5
#--------------------------------------

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 785951'
#TrackingRef '- compounds1-6.cif'

_audit_creation_date             2007-12-11T15:17:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C62 H40 Cl2 Mn2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C62 H40 Cl4 Mn2 N8 O12'
_chemical_formula_weight         1340.70
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.585(2)
_cell_length_b                   19.584(3)
_cell_length_c                   9.5953(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.055(9)
_cell_angle_gamma                90
_cell_volume                     2725.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1581
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.51
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.7609
_exptl_absorpt_correction_T_max  0.94

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'BrukerAXS ApexII-CCD area detector '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_number            22223
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             2878
_reflns_number_gt                2246
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0000P)^2^+63.1166P] 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_number_reflns         2874
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_restrained_S_all      1.232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.132

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.0000 0.41284(7) 0.0000 0.0147(3) Uani 1 2 d S . .
N1 N 0.1022(4) 0.3943(3) -0.1578(6) 0.0195(12) Uani 1 1 d . . .
C2 C 0.0952(5) 0.4132(3) -0.2907(6) 0.0196(13) Uani 1 1 d . . .
H2 H 0.0393 0.4306 -0.3309 0.023 Uiso 1 1 calc R . .
C3 C 0.1691(5) 0.4080(3) -0.3745(7) 0.0227(14) Uani 1 1 d . . .
H3 H 0.1610 0.4200 -0.4688 0.027 Uiso 1 1 calc R . .
C4 C 0.2527(5) 0.3850(3) -0.3141(7) 0.0241(15) Uani 1 1 d . . .
H4 H 0.3027 0.3828 -0.3667 0.029 Uiso 1 1 calc R . .
C5 C 0.2628(5) 0.3649(3) -0.1740(7) 0.0194(14) Uani 1 1 d . . .
C6 C 0.3472(5) 0.3400(3) -0.1031(8) 0.0244(15) Uani 1 1 d . . .
H6 H 0.3993 0.3379 -0.1511 0.029 Uiso 1 1 calc R . .
C7 C 0.3533(5) 0.3196(4) 0.0311(8) 0.0271(16) Uani 1 1 d . . .
H7 H 0.4096 0.3042 0.0744 0.033 Uiso 1 1 calc R . .
C8 C 0.2738(5) 0.3211(3) 0.1095(7) 0.0213(14) Uani 1 1 d . . .
C9 C 0.2772(5) 0.2995(4) 0.2489(7) 0.0249(15) Uani 1 1 d . . .
H9 H 0.3322 0.2838 0.2959 0.030 Uiso 1 1 calc R . .
C10 C 0.1988(5) 0.3017(3) 0.3152(7) 0.0255(15) Uani 1 1 d . . .
H10 H 0.1996 0.2868 0.4074 0.031 Uiso 1 1 calc R . .
C11 C 0.1173(5) 0.3266(3) 0.2428(7) 0.0224(15) Uani 1 1 d . . .
H11 H 0.0643 0.3277 0.2888 0.027 Uiso 1 1 calc R . .
N12 N 0.1121(4) 0.3489(3) 0.1104(5) 0.0171(11) Uani 1 1 d . . .
C13 C 0.1905(5) 0.3461(3) 0.0432(7) 0.0179(13) Uani 1 1 d . . .
C14 C 0.1846(4) 0.3688(3) -0.0991(7) 0.0165(13) Uani 1 1 d . . .
Cl15 Cl 0.53862(17) 0.5000 0.2418(3) 0.0333(6) Uani 1 2 d S . .
C16 C 0.4180(7) 0.5000 0.2332(10) 0.025(2) Uani 1 2 d S . .
C17 C 0.3772(7) 0.5000 0.3566(11) 0.033(3) Uani 1 2 d S . .
H17 H 0.4131 0.5000 0.4426 0.040 Uiso 1 2 calc SR . .
C18 C 0.2832(7) 0.5000 0.3503(10) 0.028(2) Uani 1 2 d S . .
H18 H 0.2557 0.5000 0.4334 0.033 Uiso 1 2 calc SR . .
C19 C 0.2270(6) 0.5000 0.2224(9) 0.0163(18) Uani 1 2 d S . .
C20 C 0.2718(6) 0.5000 0.0982(10) 0.0188(19) Uani 1 2 d S . .
H20 H 0.2368 0.5000 0.0114 0.023 Uiso 1 2 calc SR . .
C21 C 0.3662(7) 0.5000 0.1049(10) 0.019(2) Uani 1 2 d S . .
H21 H 0.3951 0.5000 0.0230 0.023 Uiso 1 2 calc SR . .
C22 C 0.1253(6) 0.5000 0.2211(10) 0.019(2) Uani 1 2 d S . .
O23 O 0.0753(4) 0.5000 0.0987(6) 0.0150(13) Uani 1 2 d S . .
O24 O 0.0936(4) 0.5000 0.3343(7) 0.0222(15) Uani 1 2 d S . .
Cl11 Cl -0.0046(11) 0.2027(2) 0.5192(13) 0.027(2) Uani 0.50 1 d P . 1
O11 O 0.0840(7) 0.1885(7) 0.4686(12) 0.035(3) Uani 0.50 1 d P . 1
O21 O -0.0390(7) 0.2667(5) 0.4603(11) 0.033(2) Uani 0.50 1 d P . 1
O31 O -0.0695(9) 0.1479(7) 0.4792(17) 0.053(4) Uani 0.50 1 d P . 1
O41 O 0.0075(7) 0.2100(7) 0.6691(11) 0.042(3) Uani 0.50 1 d P . 1

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 0.0200(7) 0.0103(6) 0.0162(7) 0.000 0.0124(5) 0.000
N1 0.025(3) 0.016(3) 0.020(3) -0.001(2) 0.011(2) -0.004(2)
C2 0.025(3) 0.016(3) 0.020(3) 0.001(3) 0.013(3) 0.003(3)
C3 0.029(4) 0.020(3) 0.022(3) 0.007(3) 0.015(3) 0.005(3)
C4 0.031(4) 0.019(3) 0.027(4) -0.004(3) 0.023(3) 0.000(3)
C5 0.026(3) 0.011(3) 0.023(3) -0.003(3) 0.014(3) -0.004(3)
C6 0.020(3) 0.019(3) 0.038(4) -0.004(3) 0.020(3) -0.002(3)
C7 0.023(4) 0.024(4) 0.036(4) -0.006(3) 0.009(3) -0.002(3)
C8 0.027(4) 0.012(3) 0.027(4) -0.004(3) 0.011(3) -0.001(3)
C9 0.030(4) 0.021(3) 0.024(4) -0.004(3) 0.003(3) 0.000(3)
C10 0.037(4) 0.020(3) 0.021(3) -0.001(3) 0.012(3) 0.005(3)
C11 0.031(4) 0.018(3) 0.021(3) 0.005(3) 0.014(3) 0.006(3)
N12 0.025(3) 0.012(2) 0.017(3) 0.001(2) 0.012(2) 0.000(2)
C13 0.027(3) 0.009(3) 0.020(3) -0.002(2) 0.010(3) -0.002(3)
C14 0.022(3) 0.008(3) 0.021(3) 0.000(2) 0.013(3) 0.002(2)
Cl15 0.0178(12) 0.0563(17) 0.0285(13) 0.000 0.0148(10) 0.000
C16 0.023(5) 0.032(5) 0.022(5) 0.000 0.015(4) 0.000
C17 0.024(5) 0.057(7) 0.020(5) 0.000 0.013(4) 0.000
C18 0.026(5) 0.044(6) 0.015(5) 0.000 0.009(4) 0.000
C19 0.025(5) 0.011(4) 0.014(4) 0.000 0.007(4) 0.000
C20 0.018(5) 0.019(5) 0.021(5) 0.000 0.008(4) 0.000
C21 0.025(5) 0.019(4) 0.017(5) 0.000 0.013(4) 0.000
C22 0.023(5) 0.008(4) 0.026(5) 0.000 0.010(4) 0.000
O23 0.018(3) 0.011(3) 0.017(3) 0.000 0.008(3) 0.000
O24 0.016(3) 0.031(4) 0.021(3) 0.000 0.009(3) 0.000
Cl11 0.019(3) 0.0406(16) 0.024(7) 0.011(2) 0.012(4) 0.008(2)
O11 0.021(6) 0.054(8) 0.034(6) 0.000(6) 0.015(5) 0.012(6)
O21 0.033(6) 0.034(6) 0.033(6) 0.015(5) 0.012(4) 0.010(5)
O31 0.038(7) 0.040(8) 0.080(11) 0.029(8) 0.006(7) 0.001(6)
O41 0.032(6) 0.074(9) 0.023(6) 0.015(6) 0.014(5) 0.027(6)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 O23 2.190(4) . ?
Mn1 O23 2.190(4) 5_565 ?
Mn1 N12 2.236(5) 2 ?
Mn1 N12 2.236(6) . ?
Mn1 N1 2.264(5) 2 ?
Mn1 N1 2.264(5) . ?
N1 C2 1.321(8) . ?
N1 C14 1.366(8) . ?
C2 C3 1.414(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(9) . ?
C4 H4 0.9300 . ?
C5 C14 1.414(8) . ?
C5 C6 1.427(10) . ?
C6 C7 1.342(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.448(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(10) . ?
C8 C13 1.400(10) . ?
C9 C10 1.366(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(10) . ?
C10 H10 0.9300 . ?
C11 N12 1.338(8) . ?
C11 H11 0.9300 . ?
N12 C13 1.371(8) . ?
C13 C14 1.430(9) . ?
Cl15 C16 1.752(10) . ?
C16 C21 1.375(14) . ?
C16 C17 1.380(13) . ?
C17 C18 1.365(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.417(12) . ?
C19 C22 1.483(13) . ?
C20 C21 1.372(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O24 1.225(11) . ?
C22 O23 1.315(12) . ?
O23 Mn1 2.190(4) 5_565 ?
Cl11 Cl11 0.406(18) 2_556 ?
Cl11 O11 1.21(2) 2_556 ?
Cl11 O21 1.411(14) 2_556 ?
Cl11 O41 1.438(16) . ?
Cl11 O21 1.444(13) . ?
Cl11 O31 1.455(19) . ?
Cl11 O11 1.455(15) . ?
Cl11 O31 1.522(17) 2_556 ?
Cl11 O41 1.809(15) 2_556 ?
O11 O31 0.976(16) 2_556 ?
O11 Cl11 1.21(2) 2_556 ?
O21 O21 1.30(2) 2_556 ?
O21 Cl11 1.411(14) 2_556 ?
O21 O41 1.763(15) 2_556 ?
O31 O11 0.976(16) 2_556 ?
O31 Cl11 1.522(17) 2_556 ?
O41 O21 1.763(15) 2_556 ?
O41 Cl11 1.809(15) 2_556 ?

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
O23 Mn1 O23 77.6(3) . 5_565 ?
O23 Mn1 N12 161.74(19) . 2 ?
O23 Mn1 N12 85.61(19) 5_565 2 ?
O23 Mn1 N12 85.61(19) . . ?
O23 Mn1 N12 161.74(19) 5_565 . ?
N12 Mn1 N12 111.9(3) 2 . ?
O23 Mn1 N1 99.9(2) . 2 ?
O23 Mn1 N1 94.5(2) 5_565 2 ?
N12 Mn1 N1 74.14(19) 2 2 ?
N12 Mn1 N1 95.37(19) . 2 ?
O23 Mn1 N1 94.5(2) . . ?
O23 Mn1 N1 99.9(2) 5_565 . ?
N12 Mn1 N1 95.37(19) 2 . ?
N12 Mn1 N1 74.14(19) . . ?
N1 Mn1 N1 161.5(3) 2 . ?
C2 N1 C14 118.4(5) . . ?
C2 N1 Mn1 127.7(4) . . ?
C14 N1 Mn1 113.3(4) . . ?
N1 C2 C3 122.9(6) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
C4 C3 C2 118.7(6) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C14 117.7(6) . . ?
C4 C5 C6 123.7(6) . . ?
C14 C5 C6 118.5(6) . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C13 118.8(6) . . ?
C9 C8 C7 122.8(7) . . ?
C13 C8 C7 118.4(6) . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.2(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N12 C11 C10 123.0(6) . . ?
N12 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C11 N12 C13 117.8(6) . . ?
C11 N12 Mn1 126.7(4) . . ?
C13 N12 Mn1 113.8(4) . . ?
N12 C13 C8 121.8(6) . . ?
N12 C13 C14 117.9(6) . . ?
C8 C13 C14 120.3(6) . . ?
N1 C14 C5 122.2(6) . . ?
N1 C14 C13 118.0(5) . . ?
C5 C14 C13 119.9(6) . . ?
C21 C16 C17 121.4(9) . . ?
C21 C16 Cl15 119.7(7) . . ?
C17 C16 Cl15 118.8(8) . . ?
C18 C17 C16 119.0(10) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 122.0(9) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117.2(9) . . ?
C18 C19 C22 119.9(8) . . ?
C20 C19 C22 122.8(9) . . ?
C21 C20 C19 120.6(9) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 119.8(8) . . ?
C20 C21 H21 120.1 . . ?
C16 C21 H21 120.1 . . ?
O24 C22 O23 124.5(9) . . ?
O24 C22 C19 117.6(9) . . ?
O23 C22 C19 117.9(8) . . ?
C22 O23 Mn1 126.27(18) . . ?
C22 O23 Mn1 126.27(18) . 5_565 ?
Mn1 O23 Mn1 102.4(3) . 5_565 ?
Cl11 Cl11 O11 120(5) 2_556 2_556 ?
Cl11 Cl11 O21 86(2) 2_556 2_556 ?
O11 Cl11 O21 127.8(10) 2_556 2_556 ?
Cl11 Cl11 O41 153(6) 2_556 . ?
O11 Cl11 O41 86.8(9) 2_556 . ?
O21 Cl11 O41 76.5(9) 2_556 . ?
Cl11 Cl11 O21 77(2) 2_556 . ?
O11 Cl11 O21 86.5(11) 2_556 . ?
O21 Cl11 O21 54.2(9) 2_556 . ?
O41 Cl11 O21 107.8(8) . . ?
Cl11 Cl11 O31 92(4) 2_556 . ?
O21 Cl11 O31 164.5(13) 2_556 . ?
O41 Cl11 O31 110.2(9) . . ?
O21 Cl11 O31 110.4(13) . . ?
Cl11 Cl11 O11 46(4) 2_556 . ?
O11 Cl11 O11 152.1(13) 2_556 . ?
O21 Cl11 O11 79.1(10) 2_556 . ?
O41 Cl11 O11 109.4(13) . . ?
O21 Cl11 O11 108.6(9) . . ?
O31 Cl11 O11 110.4(10) . . ?
Cl11 Cl11 O31 73(3) 2_556 2_556 ?
O21 Cl11 O31 108.4(13) 2_556 2_556 ?
O41 Cl11 O31 92.7(11) . 2_556 ?
O21 Cl11 O31 146.4(11) . 2_556 ?
O31 Cl11 O31 85.7(10) . 2_556 ?
O11 Cl11 O41 101.1(12) 2_556 2_556 ?
O21 Cl11 O41 91.8(7) 2_556 2_556 ?
O41 Cl11 O41 168.2(11) . 2_556 ?
O21 Cl11 O41 64.5(7) . 2_556 ?
O31 Cl11 O41 81.3(10) . 2_556 ?
O11 Cl11 O41 67.0(7) . 2_556 ?
O31 Cl11 O41 90.4(8) 2_556 2_556 ?
O31 O11 Cl11 82.8(12) 2_556 2_556 ?
O31 O11 Cl11 74.6(11) 2_556 . ?
O21 O21 Cl11 64.2(8) 2_556 2_556 ?
O21 O21 Cl11 61.6(8) 2_556 . ?
O21 O21 O41 97.8(8) 2_556 2_556 ?
Cl11 O21 O41 52.4(7) 2_556 2_556 ?
Cl11 O21 O41 67.8(7) . 2_556 ?
O11 O31 Cl11 55.4(11) 2_556 . ?
O11 O31 Cl11 67.2(10) 2_556 2_556 ?
Cl11 O41 O21 51.1(6) . 2_556 ?
O21 O41 Cl11 47.7(4) 2_556 2_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O23 Mn1 N1 C2 -99.9(6) . . . . ?
O23 Mn1 N1 C2 -21.7(6) 5_565 . . . ?
N12 Mn1 N1 C2 64.8(6) 2 . . . ?
N12 Mn1 N1 C2 176.0(6) . . . . ?
N1 Mn1 N1 C2 118.9(6) 2 . . . ?
O23 Mn1 N1 C14 70.6(4) . . . . ?
O23 Mn1 N1 C14 148.8(4) 5_565 . . . ?
N12 Mn1 N1 C14 -124.7(4) 2 . . . ?
N12 Mn1 N1 C14 -13.5(4) . . . . ?
N1 Mn1 N1 C14 -70.6(4) 2 . . . ?
C14 N1 C2 C3 0.2(10) . . . . ?
Mn1 N1 C2 C3 170.2(5) . . . . ?
N1 C2 C3 C4 -2.7(10) . . . . ?
C2 C3 C4 C5 2.3(10) . . . . ?
C3 C4 C5 C14 0.4(10) . . . . ?
C3 C4 C5 C6 179.7(6) . . . . ?
C4 C5 C6 C7 -178.3(7) . . . . ?
C14 C5 C6 C7 0.9(10) . . . . ?
C5 C6 C7 C8 0.8(11) . . . . ?
C6 C7 C8 C9 179.2(7) . . . . ?
C6 C7 C8 C13 -1.6(10) . . . . ?
C13 C8 C9 C10 1.7(10) . . . . ?
C7 C8 C9 C10 -179.1(6) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C9 C10 C11 N12 -0.2(11) . . . . ?
C10 C11 N12 C13 0.9(10) . . . . ?
C10 C11 N12 Mn1 -163.6(5) . . . . ?
O23 Mn1 N12 C11 83.8(6) . . . . ?
O23 Mn1 N12 C11 106.9(7) 5_565 . . . ?
N12 Mn1 N12 C11 -90.7(5) 2 . . . ?
N1 Mn1 N12 C11 -15.7(6) 2 . . . ?
N1 Mn1 N12 C11 179.8(6) . . . . ?
O23 Mn1 N12 C13 -81.2(4) . . . . ?
O23 Mn1 N12 C13 -58.2(8) 5_565 . . . ?
N12 Mn1 N12 C13 104.2(4) 2 . . . ?
N1 Mn1 N12 C13 179.3(4) 2 . . . ?
N1 Mn1 N12 C13 14.8(4) . . . . ?
C11 N12 C13 C8 -0.2(9) . . . . ?
Mn1 N12 C13 C8 166.3(5) . . . . ?
C11 N12 C13 C14 178.9(6) . . . . ?
Mn1 N12 C13 C14 -14.6(7) . . . . ?
C9 C8 C13 N12 -1.1(9) . . . . ?
C7 C8 C13 N12 179.7(6) . . . . ?
C9 C8 C13 C14 179.8(6) . . . . ?
C7 C8 C13 C14 0.6(9) . . . . ?
C2 N1 C14 C5 2.8(9) . . . . ?
Mn1 N1 C14 C5 -168.7(5) . . . . ?
C2 N1 C14 C13 -177.7(6) . . . . ?
Mn1 N1 C14 C13 10.9(7) . . . . ?
C4 C5 C14 N1 -3.1(9) . . . . ?
C6 C5 C14 N1 177.6(6) . . . . ?
C4 C5 C14 C13 177.4(6) . . . . ?
C6 C5 C14 C13 -1.9(9) . . . . ?
N12 C13 C14 N1 2.4(9) . . . . ?
C8 C13 C14 N1 -178.5(6) . . . . ?
N12 C13 C14 C5 -178.0(6) . . . . ?
C8 C13 C14 C5 1.1(9) . . . . ?
C21 C16 C17 C18 0.000(1) . . . . ?
Cl15 C16 C17 C18 180.000(1) . . . . ?
C16 C17 C18 C19 0.000(1) . . . . ?
C17 C18 C19 C20 0.000(1) . . . . ?
C17 C18 C19 C22 180.000(1) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C22 C19 C20 C21 180.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
Cl15 C16 C21 C20 180.0 . . . . ?
C18 C19 C22 O24 0.0 . . . . ?
C20 C19 C22 O24 180.0 . . . . ?
C18 C19 C22 O23 180.0 . . . . ?
C20 C19 C22 O23 0.0 . . . . ?
O24 C22 O23 Mn1 -75.2(5) . . . . ?
C19 C22 O23 Mn1 104.8(5) . . . . ?
O24 C22 O23 Mn1 75.2(5) . . . 5_565 ?
C19 C22 O23 Mn1 -104.8(5) . . . 5_565 ?
O23 Mn1 O23 C22 155.9(7) 5_565 . . . ?
N12 Mn1 O23 C22 132.3(7) 2 . . . ?
N12 Mn1 O23 C22 -31.3(6) . . . . ?
N1 Mn1 O23 C22 63.4(6) 2 . . . ?
N1 Mn1 O23 C22 -105.0(6) . . . . ?
O23 Mn1 O23 Mn1 0.0 5_565 . . 5_565 ?
N12 Mn1 O23 Mn1 -23.5(7) 2 . . 5_565 ?
N12 Mn1 O23 Mn1 172.8(2) . . . 5_565 ?
N1 Mn1 O23 Mn1 -92.5(2) 2 . . 5_565 ?
N1 Mn1 O23 Mn1 99.1(2) . . . 5_565 ?
Cl11 Cl11 O11 O31 -125(2) 2_556 . . 2_556 ?
O11 Cl11 O11 O31 -54(2) 2_556 . . 2_556 ?
O21 Cl11 O11 O31 139.8(14) 2_556 . . 2_556 ?
O41 Cl11 O11 O31 68.5(14) . . . 2_556 ?
O21 Cl11 O11 O31 -174.0(15) . . . 2_556 ?
O31 Cl11 O11 O31 -53.0(18) . . . 2_556 ?
O41 Cl11 O11 O31 -123.5(14) 2_556 . . 2_556 ?
O11 Cl11 O11 Cl11 70(4) 2_556 . . 2_556 ?
O21 Cl11 O11 Cl11 -95.6(14) 2_556 . . 2_556 ?
O41 Cl11 O11 Cl11 -166.9(19) . . . 2_556 ?
O21 Cl11 O11 Cl11 -49.5(12) . . . 2_556 ?
O31 Cl11 O11 Cl11 72(2) . . . 2_556 ?
O31 Cl11 O11 Cl11 125(2) 2_556 . . 2_556 ?
O41 Cl11 O11 Cl11 1.0(16) 2_556 . . 2_556 ?
Cl11 Cl11 O21 O21 -95(5) 2_556 . . 2_556 ?
O11 Cl11 O21 O21 143.2(11) 2_556 . . 2_556 ?
O41 Cl11 O21 O21 57.7(12) . . . 2_556 ?
O31 Cl11 O21 O21 178.1(11) . . . 2_556 ?
O11 Cl11 O21 O21 -60.8(13) . . . 2_556 ?
O31 Cl11 O21 O21 -68(2) 2_556 . . 2_556 ?
O41 Cl11 O21 O21 -112.7(10) 2_556 . . 2_556 ?
O11 Cl11 O21 Cl11 -122(5) 2_556 . . 2_556 ?
O21 Cl11 O21 Cl11 95(5) 2_556 . . 2_556 ?
O41 Cl11 O21 Cl11 152(5) . . . 2_556 ?
O31 Cl11 O21 Cl11 -87(5) . . . 2_556 ?
O11 Cl11 O21 Cl11 34(4) . . . 2_556 ?
O31 Cl11 O21 Cl11 27(3) 2_556 . . 2_556 ?
O41 Cl11 O21 Cl11 -18(4) 2_556 . . 2_556 ?
Cl11 Cl11 O21 O41 18(4) 2_556 . . 2_556 ?
O11 Cl11 O21 O41 -104.1(10) 2_556 . . 2_556 ?
O21 Cl11 O21 O41 112.7(10) 2_556 . . 2_556 ?
O41 Cl11 O21 O41 170.4(12) . . . 2_556 ?
O31 Cl11 O21 O41 -69.2(10) . . . 2_556 ?
O11 Cl11 O21 O41 51.9(9) . . . 2_556 ?
O31 Cl11 O21 O41 45(2) 2_556 . . 2_556 ?
Cl11 Cl11 O31 O11 -136(4) 2_556 . . 2_556 ?
O21 Cl11 O31 O11 -53(4) 2_556 . . 2_556 ?
O41 Cl11 O31 O11 59.9(14) . . . 2_556 ?
O21 Cl11 O31 O11 -59.1(14) . . . 2_556 ?
O11 Cl11 O31 O11 -179.1(14) . . . 2_556 ?
O31 Cl11 O31 O11 151.2(17) 2_556 . . 2_556 ?
O41 Cl11 O31 O11 -117.7(14) 2_556 . . 2_556 ?
O11 Cl11 O31 Cl11 136(4) 2_556 . . 2_556 ?
O21 Cl11 O31 Cl11 83(5) 2_556 . . 2_556 ?
O41 Cl11 O31 Cl11 -164(4) . . . 2_556 ?
O21 Cl11 O31 Cl11 77(4) . . . 2_556 ?
O11 Cl11 O31 Cl11 -43(3) . . . 2_556 ?
O31 Cl11 O31 Cl11 -73(4) 2_556 . . 2_556 ?
O41 Cl11 O31 Cl11 18(3) 2_556 . . 2_556 ?
Cl11 Cl11 O41 O21 52(3) 2_556 . . 2_556 ?
O11 Cl11 O41 O21 -130.2(10) 2_556 . . 2_556 ?
O21 Cl11 O41 O21 -44.8(10) . . . 2_556 ?
O31 Cl11 O41 O21 -165.4(13) . . . 2_556 ?
O11 Cl11 O41 O21 73.1(10) . . . 2_556 ?
O31 Cl11 O41 O21 108.2(12) 2_556 . . 2_556 ?
O41 Cl11 O41 O21 3(5) 2_556 . . 2_556 ?
O11 Cl11 O41 Cl11 178(3) 2_556 . . 2_556 ?
O21 Cl11 O41 Cl11 -52(3) 2_556 . . 2_556 ?
O21 Cl11 O41 Cl11 -97(2) . . . 2_556 ?
O31 Cl11 O41 Cl11 142(4) . . . 2_556 ?
O11 Cl11 O41 Cl11 21(3) . . . 2_556 ?
O31 Cl11 O41 Cl11 56(3) 2_556 . . 2_556 ?
O41 Cl11 O41 Cl11 -49(3) 2_556 . . 2_556 ?

#===end

#--------------------------------------
# Compound 6
#--------------------------------------

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 785952'
#TrackingRef '- compounds1-6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H46 Mn2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C64 H46 Cl2 Mn2 N8 O12'
_chemical_formula_weight         1299.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m
_symmetry_space_group_name_Hall  -C2y
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.975(8)
_cell_length_b                   20.112(6)
_cell_length_c                   9.582(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.48(3)
_cell_angle_gamma                90.00
_cell_volume                     2867(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    248(2)
_cell_measurement_reflns_used    987
_cell_measurement_theta_min      32.33
_cell_measurement_theta_max      2.61

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      248(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  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15537
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         32.33
_reflns_number_total             4730
_reflns_number_gt                3046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       MARXDS
_computing_cell_refinement       AUTOMAR
_computing_data_reduction        MARSCALE
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'

_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.
;
_publ_section_exptl_refinement   
;
we used restraint DELU on the lengths C4-C5 and C9-C10.
;

_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^)+(0.0769P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4730
_refine_ls_number_parameters     233
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.099
_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 0.0000 0.41398(2) 0.0000 0.04478(16) Uani 1 2 d S . .
N1 N 0.10234(14) 0.39499(11) -0.1545(2) 0.0520(5) Uani 1 1 d . . .
C2 C 0.09682(19) 0.41447(13) -0.2872(3) 0.0568(6) Uani 1 1 d . . .
H2 H 0.0434 0.4333 -0.3279 0.068 Uiso 1 1 calc R . .
C3 C 0.1683(2) 0.40788(14) -0.3686(3) 0.0650(7) Uani 1 1 d . . .
H3 H 0.1610 0.4199 -0.4629 0.078 Uiso 1 1 calc R . .
C4 C 0.2484(2) 0.38384(17) -0.3087(3) 0.0694(7) Uani 1 1 d U . .
H4 H 0.2968 0.3809 -0.3612 0.083 Uiso 1 1 calc R . .
C5 C 0.25797(18) 0.36340(14) -0.1671(3) 0.0579(6) Uani 1 1 d U . .
C6 C 0.3399(2) 0.33849(15) -0.0965(3) 0.0678(7) Uani 1 1 d . . .
H6 H 0.3906 0.3355 -0.1438 0.081 Uiso 1 1 calc R . .
C7 C 0.3440(2) 0.31897(16) 0.0408(3) 0.0716(8) Uani 1 1 d . . .
H7 H 0.3981 0.3031 0.0859 0.086 Uiso 1 1 calc R . .
C8 C 0.26771(19) 0.32231(14) 0.1161(3) 0.0598(6) Uani 1 1 d . . .
C9 C 0.2702(2) 0.30055(16) 0.2539(3) 0.0710(7) Uani 1 1 d U . .
H9 H 0.3232 0.2843 0.3018 0.085 Uiso 1 1 calc R . .
C10 C 0.1929(2) 0.30344(14) 0.3180(3) 0.0637(6) Uani 1 1 d U . .
H10 H 0.1931 0.2892 0.4104 0.076 Uiso 1 1 calc R . .
C11 C 0.1137(2) 0.32780(13) 0.2443(3) 0.0618(7) Uani 1 1 d . . .
H11 H 0.0618 0.3286 0.2892 0.074 Uiso 1 1 calc R . .
N12 N 0.10942(14) 0.34971(10) 0.1137(2) 0.0520(5) Uani 1 1 d . . .
C13 C 0.18664(17) 0.34665(12) 0.0488(2) 0.0496(5) Uani 1 1 d . . .
C14 C 0.18121(17) 0.36927(12) -0.0951(2) 0.0510(5) Uani 1 1 d . . .
C15 C 0.5078(4) 0.5000 0.2251(7) 0.139(3) Uani 1 2 d S . .
H15a H 0.5345 0.4999 0.3210 0.208 Uiso 1 2 calc SR . .
H15b H 0.5265 0.5390 0.1787 0.208 Uiso 0.50 1 calc PR . .
H15c H 0.5265 0.4611 0.1782 0.208 Uiso 0.50 1 calc PR . .
C16 C 0.4074(3) 0.5000 0.2212(5) 0.0824(13) Uani 1 2 d S . .
C17 C 0.3680(3) 0.5000 0.3479(5) 0.0883(15) Uani 1 2 d S . .
H17 H 0.4044 0.5000 0.4331 0.106 Uiso 1 2 calc SR . .
C18 C 0.2754(3) 0.5000 0.3468(4) 0.0653(10) Uani 1 2 d S . .
H18 H 0.2506 0.5000 0.4315 0.078 Uiso 1 2 calc SR . .
C19 C 0.2186(2) 0.5000 0.2213(3) 0.0490(7) Uani 1 2 d S . .
C20 C 0.2565(3) 0.5000 0.0977(4) 0.0532(8) Uani 1 2 d S . .
H20 H 0.2195 0.5000 0.0129 0.064 Uiso 1 2 calc SR . .
C21 C 0.3493(3) 0.5000 0.0970(4) 0.0654(10) Uani 1 2 d S . .
H21 H 0.3731 0.5000 0.0115 0.078 Uiso 1 2 calc SR . .
C22 C 0.1189(2) 0.5000 0.2268(3) 0.0460(7) Uani 1 2 d S . .
O23 O 0.06753(17) 0.5000 0.1072(2) 0.0528(5) Uani 1 2 d S . .
O24 O 0.08895(17) 0.5000 0.3389(2) 0.0627(7) Uani 1 2 d S . .
Cl11 Cl 0.0000 0.20239(9) 0.5000 0.1038(5) Uani 1 2 d S . .
O11 O 0.0753(10) 0.1530(8) 0.5024(15) 0.162(6) Uani 0.50 1 d P . .
O11' O 0.0701(11) 0.1814(9) 0.4498(14) 0.151(5) Uani 0.50 1 d P . .
O21 O 0.0442(4) 0.2619(3) 0.5603(6) 0.1101(17) Uani 0.50 1 d P . .
O21' O 0.0091(7) 0.2048(6) 0.6582(9) 0.195(4) Uani 0.50 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 0.0447(3) 0.0471(3) 0.0425(3) 0.000 0.00490(17) 0.000
N1 0.0518(12) 0.0559(12) 0.0487(11) -0.0003(8) 0.0078(8) 0.0027(9)
C2 0.0589(15) 0.0603(15) 0.0520(13) 0.0025(10) 0.0096(10) 0.0038(12)
C3 0.0690(18) 0.0690(18) 0.0583(15) 0.0021(12) 0.0128(12) 0.0017(14)
C4 0.0719(19) 0.0736(19) 0.0652(13) -0.0024(13) 0.0188(13) 0.0006(15)
C5 0.0541(14) 0.0575(15) 0.0627(12) -0.0050(10) 0.0085(11) 0.0014(12)
C6 0.0589(17) 0.0676(18) 0.0773(19) -0.0049(14) 0.0100(13) -0.0002(14)
C7 0.0583(17) 0.071(2) 0.084(2) -0.0055(15) 0.0023(14) 0.0049(14)
C8 0.0580(16) 0.0563(15) 0.0636(15) -0.0009(11) 0.0008(12) 0.0002(12)
C9 0.0676(17) 0.0732(19) 0.0695(18) -0.0004(14) -0.0046(12) 0.0063(15)
C10 0.0789(17) 0.0604(16) 0.0501(13) 0.0013(11) 0.0002(11) 0.0048(14)
C11 0.0712(18) 0.0579(16) 0.0558(14) 0.0021(11) 0.0055(11) 0.0040(13)
N12 0.0571(12) 0.0495(11) 0.0490(10) 0.0017(8) 0.0041(8) 0.0042(9)
C13 0.0503(13) 0.0473(12) 0.0506(12) -0.0024(9) 0.0028(9) 0.0022(10)
C14 0.0510(13) 0.0501(13) 0.0517(12) -0.0011(9) 0.0046(9) 0.0009(11)
C15 0.074(4) 0.242(10) 0.103(4) 0.000 0.020(3) 0.000
C16 0.068(3) 0.106(4) 0.075(3) 0.000 0.012(2) 0.000
C17 0.064(3) 0.123(4) 0.077(3) 0.000 0.003(2) 0.000
C18 0.058(2) 0.083(3) 0.055(2) 0.000 0.0057(16) 0.000
C19 0.0484(18) 0.0518(18) 0.0472(16) 0.000 0.0069(12) 0.000
C20 0.059(2) 0.0520(19) 0.0491(17) 0.000 0.0064(14) 0.000
C21 0.064(2) 0.068(2) 0.066(2) 0.000 0.0159(18) 0.000
C22 0.0440(17) 0.0489(17) 0.0445(16) 0.000 0.0024(12) 0.000
O23 0.0545(14) 0.0504(13) 0.0517(12) 0.000 -0.0018(10) 0.000
O24 0.0532(15) 0.0824(19) 0.0521(14) 0.000 0.0047(10) 0.000
Cl11 0.0780(9) 0.1250(13) 0.1058(11) 0.000 -0.0010(8) 0.000
O11 0.102(7) 0.200(15) 0.174(12) -0.057(9) -0.027(8) 0.039(8)
O11' 0.131(10) 0.198(13) 0.133(9) 0.011(7) 0.057(8) 0.046(7)
O21 0.102(4) 0.108(4) 0.121(5) -0.012(4) 0.017(3) 0.001(3)
O21' 0.147(8) 0.321(14) 0.116(6) 0.002(8) 0.005(5) 0.045(9)

_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 O23 2.1991(16) . ?
Mn1 O23 2.1991(15) 5_565 ?
Mn1 N12 2.267(2) 2 ?
Mn1 N12 2.267(2) . ?
Mn1 N1 2.280(2) . ?
Mn1 N1 2.280(2) 2 ?
O23 C22 1.307(4) . ?
O23 Mn1 2.1991(15) 5_565 ?
O24 C22 1.210(4) . ?
N12 C11 1.322(3) . ?
N12 C13 1.375(3) . ?
N1 C2 1.324(3) . ?
N1 C14 1.355(3) . ?
C11 C10 1.398(4) . ?
C11 H11 0.9300 . ?
C10 C9 1.371(4) . ?
C10 H10 0.9300 . ?
C9 C8 1.388(4) . ?
C9 H9 0.9300 . ?
C8 C13 1.397(4) . ?
C8 C7 1.420(4) . ?
C7 C6 1.368(4) . ?
C7 H7 0.9300 . ?
C6 C5 1.423(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.410(4) . ?
C5 C14 1.411(4) . ?
C4 C3 1.359(4) . ?
C4 H4 0.9300 . ?
C3 C2 1.400(4) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C14 C13 1.445(3) . ?
C22 C19 1.500(5) . ?
C19 C20 1.370(5) . ?
C19 C18 1.391(5) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9300 . ?
C21 C16 1.393(6) . ?
C21 H21 0.9300 . ?
C16 C17 1.409(7) . ?
C16 C15 1.498(8) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
Cl11 O11' 1.276(14) 2_556 ?
Cl11 O11' 1.276(14) . ?
Cl11 O21 1.456(6) . ?
Cl11 O21 1.456(6) 2_556 ?
Cl11 O11 1.501(14) 2_556 ?
Cl11 O11 1.501(14) . ?
Cl11 O21' 1.508(8) . ?
Cl11 O21' 1.508(8) 2_556 ?
O11 O11' 0.760(19) . ?
O11' O21' 1.557(17) 2_556 ?
O21 O21' 1.609(12) . ?
O21 O21 1.656(12) 2_556 ?
O21' O11' 1.557(17) 2_556 ?

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
O23 Mn1 O23 76.24(10) . 5_565 ?
O23 Mn1 N12 160.44(8) . 2 ?
O23 Mn1 N12 87.41(8) 5_565 2 ?
O23 Mn1 N12 87.41(8) . . ?
O23 Mn1 N12 160.44(8) 5_565 . ?
N12 Mn1 N12 110.48(11) 2 . ?
O23 Mn1 N1 97.34(9) . . ?
O23 Mn1 N1 97.81(9) 5_565 . ?
N12 Mn1 N1 95.44(8) 2 . ?
N12 Mn1 N1 73.40(8) . . ?
O23 Mn1 N1 97.80(9) . 2 ?
O23 Mn1 N1 97.34(9) 5_565 2 ?
N12 Mn1 N1 73.40(8) 2 2 ?
N12 Mn1 N1 95.44(8) . 2 ?
N1 Mn1 N1 160.72(11) . 2 ?
C22 O23 Mn1 127.16(6) . . ?
C22 O23 Mn1 127.16(6) . 5_565 ?
Mn1 O23 Mn1 103.76(10) . 5_565 ?
C11 N12 C13 117.4(2) . . ?
C11 N12 Mn1 126.90(18) . . ?
C13 N12 Mn1 114.03(15) . . ?
C2 N1 C14 118.3(2) . . ?
C2 N1 Mn1 126.90(18) . . ?
C14 N1 Mn1 114.15(15) . . ?
N12 C11 C10 122.9(3) . . ?
N12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 C7 122.1(3) . . ?
C13 C8 C7 119.3(3) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C14 116.5(3) . . ?
C4 C5 C6 123.3(3) . . ?
C14 C5 C6 120.2(3) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
N1 C2 C3 122.6(3) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
N1 C14 C5 123.1(2) . . ?
N1 C14 C13 118.3(2) . . ?
C5 C14 C13 118.6(2) . . ?
N12 C13 C8 122.6(2) . . ?
N12 C13 C14 117.3(2) . . ?
C8 C13 C14 120.2(2) . . ?
O24 C22 O23 122.6(3) . . ?
O24 C22 C19 120.1(3) . . ?
O23 C22 C19 117.3(3) . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 C22 122.8(3) . . ?
C18 C19 C22 118.9(3) . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 121.7(4) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C21 C16 C17 117.0(4) . . ?
C21 C16 C15 123.4(5) . . ?
C17 C16 C15 119.7(5) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C16 C15 H15a 109.5 . . ?
C16 C15 H15b 109.5 . . ?
H15a C15 H15b 109.5 . . ?
C16 C15 H15c 109.5 . . ?
H15a C15 H15c 109.5 . . ?
H15b C15 H15c 109.5 . . ?
O11' Cl11 O11' 141.3(16) 2_556 . ?
O11' Cl11 O21 118.6(6) 2_556 . ?
O11' Cl11 O21 93.7(9) . . ?
O11' Cl11 O21 93.7(9) 2_556 2_556 ?
O11' Cl11 O21 118.6(6) . 2_556 ?
O21 Cl11 O21 69.3(5) . 2_556 ?
O11' Cl11 O11 30.4(8) 2_556 2_556 ?
O11' Cl11 O11 115.1(9) . 2_556 ?
O21 Cl11 O11 149.0(7) . 2_556 ?
O21 Cl11 O11 103.4(6) 2_556 2_556 ?
O11' Cl11 O11 115.1(9) 2_556 . ?
O11' Cl11 O11 30.4(8) . . ?
O21 Cl11 O11 103.4(6) . . ?
O21 Cl11 O11 149.0(7) 2_556 . ?
O11 Cl11 O11 97.1(13) 2_556 . ?
O11' Cl11 O21' 67.4(7) 2_556 . ?
O11' Cl11 O21' 113.9(7) . . ?
O21 Cl11 O21' 65.7(5) . . ?
O21 Cl11 O21' 111.0(5) 2_556 . ?
O11 Cl11 O21' 91.1(7) 2_556 . ?
O11 Cl11 O21' 91.3(7) . . ?
O11' Cl11 O21' 113.9(7) 2_556 2_556 ?
O11' Cl11 O21' 67.4(7) . 2_556 ?
O21 Cl11 O21' 111.0(5) . 2_556 ?
O21 Cl11 O21' 65.7(5) 2_556 2_556 ?
O11 Cl11 O21' 91.3(7) 2_556 2_556 ?
O11 Cl11 O21' 91.1(7) . 2_556 ?
O21' Cl11 O21' 176.3(10) . 2_556 ?
O11' O11 Cl11 58.2(18) . . ?
O11 O11' Cl11 91(2) . . ?
O11 O11' O21' 133(3) . 2_556 ?
Cl11 O11' O21' 63.4(7) . 2_556 ?
Cl11 O21 O21' 58.7(4) . . ?
Cl11 O21 O21 55.3(3) . 2_556 ?
O21' O21 O21 96.8(5) . 2_556 ?
Cl11 O21' O11' 49.2(6) . 2_556 ?
Cl11 O21' O21 55.6(4) . . ?
O11' O21' O21 95.9(8) 2_556 . ?

_diffrn_measured_fraction_theta_max 0.900
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.048

#===end