# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Miguel Julve'
'Oscar Fabelo'
'Francesc Lloret'
'Catalina Ruiz-Perez'
'Luminita Marilena Toma'
'Diana Visinescu'

_publ_contact_author_name        'Miguel Julve'
_publ_contact_author_email       MIGUEL.JULVE@UV.ES

_publ_section_title              
;
[MIII(bpym)(CN)4]-: a suitable building-block to
design ferrimagnetic
cyano-bridged heterobimetallic chains (M = Fe, Cr, bpym = 2,2'-
bypirimidine)
;

# Attachment 'compound1.cif'

data_import
_database_code_depnum_ccdc_archive 'CCDC 686521'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 Fe Mn N10 O4'
_chemical_formula_weight         729.45

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'
Fe Fe 0.3463 0.8444 '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   'P 21/a'

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

_cell_length_a                   14.9770(10)
_cell_length_b                   13.7190(10)
_cell_length_c                   16.2010(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.031(10)
_cell_angle_gamma                90.00
_cell_volume                     3310.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         28.62
_reflns_number_total             8180
_reflns_number_gt                6715
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)'

_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^)+(0.0920P)^2^+1.6618P] 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         8180
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_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
C1 C 0.54464(19) 0.0557(2) 0.77537(18) 0.0274(6) Uani 1 1 d . . .
C2 C 0.4420(2) 0.0657(2) 0.6266(2) 0.0369(7) Uani 1 1 d . . .
C3 C 0.3116(2) -0.0460(3) 0.6835(3) 0.0456(8) Uani 1 1 d . . .
C4 C 0.37483(19) 0.1223(2) 0.7601(2) 0.0330(6) Uani 1 1 d . . .
C5 C 0.3900(2) -0.0361(3) 0.9072(2) 0.0444(8) Uani 1 1 d . . .
H5 H 0.3637 0.0253 0.9078 0.053 Uiso 1 1 calc R . .
C6 C 0.3963(3) -0.0924(3) 0.9776(2) 0.0538(10) Uani 1 1 d . . .
H6 H 0.3751 -0.0699 1.0261 0.065 Uiso 1 1 calc R . .
C7 C 0.4346(3) -0.1823(3) 0.9743(3) 0.0526(10) Uani 1 1 d . . .
H7 H 0.4400 -0.2208 1.0219 0.063 Uiso 1 1 calc R . .
C8 C 0.45697(19) -0.1582(2) 0.8400(2) 0.0322(6) Uani 1 1 d . . .
C9 C 0.49242(19) -0.1893(2) 0.7624(2) 0.0313(6) Uani 1 1 d . . .
C10 C 0.5621(3) -0.2981(3) 0.6865(3) 0.0491(9) Uani 1 1 d . . .
H10 H 0.5895 -0.3583 0.6812 0.059 Uiso 1 1 calc R . .
C11 C 0.5578(3) -0.2343(3) 0.6211(3) 0.0497(9) Uani 1 1 d . . .
H11 H 0.5809 -0.2509 0.5719 0.060 Uiso 1 1 calc R . .
C12 C 0.5183(2) -0.1449(3) 0.6304(2) 0.0414(8) Uani 1 1 d . . .
H12 H 0.5144 -0.1002 0.5870 0.050 Uiso 1 1 calc R . .
C13 C 0.75856(19) 0.2671(2) 0.95799(18) 0.0311(6) Uani 1 1 d . . .
C14 C 0.8029(2) 0.2624(3) 1.0389(2) 0.0469(9) Uani 1 1 d . . .
H14 H 0.8367 0.2076 1.0554 0.056 Uiso 1 1 calc R . .
C15 C 0.7968(3) 0.3377(4) 1.0938(2) 0.0570(11) Uani 1 1 d . . .
H15 H 0.8270 0.3329 1.1468 0.068 Uiso 1 1 calc R . .
C16 C 0.7470(3) 0.4204(3) 1.0726(2) 0.0513(9) Uani 1 1 d . . .
H16 H 0.7444 0.4710 1.1104 0.062 Uiso 1 1 calc R . .
C17 C 0.7019(2) 0.4263(3) 0.9952(2) 0.0434(8) Uani 1 1 d . . .
H17 H 0.6674 0.4814 0.9809 0.052 Uiso 1 1 calc R . .
C18 C 0.7061(2) 0.3513(2) 0.9364(2) 0.0332(6) Uani 1 1 d . . .
C19 C 0.6514(2) 0.3626(2) 0.8582(2) 0.0339(7) Uani 1 1 d . . .
H19 H 0.6141 0.4169 0.8518 0.041 Uiso 1 1 calc R . .
C20 C 0.5896(2) 0.3157(2) 0.7190(2) 0.0364(7) Uani 1 1 d . . .
H20 H 0.5437 0.2646 0.7177 0.044 Uiso 1 1 calc R . .
C21 C 0.5415(2) 0.4135(3) 0.7088(2) 0.0462(8) Uani 1 1 d . . .
H21A H 0.5850 0.4661 0.7139 0.055 Uiso 1 1 calc R . .
H21B H 0.5017 0.4214 0.7518 0.055 Uiso 1 1 calc R . .
C22 C 0.4874(3) 0.4173(3) 0.6234(3) 0.0583(11) Uani 1 1 d . . .
H22A H 0.4398 0.3692 0.6211 0.070 Uiso 1 1 calc R . .
H22B H 0.4598 0.4811 0.6155 0.070 Uiso 1 1 calc R . .
C23 C 0.5452(3) 0.3981(3) 0.5545(2) 0.0545(10) Uani 1 1 d . . .
H23A H 0.5904 0.4487 0.5543 0.065 Uiso 1 1 calc R . .
H23B H 0.5083 0.4002 0.5016 0.065 Uiso 1 1 calc R . .
C24 C 0.5909(3) 0.2993(3) 0.5648(2) 0.0445(8) Uani 1 1 d . . .
H24A H 0.6289 0.2892 0.5206 0.053 Uiso 1 1 calc R . .
H24B H 0.5460 0.2481 0.5615 0.053 Uiso 1 1 calc R . .
C25 C 0.6472(2) 0.2953(2) 0.6484(2) 0.0368(7) Uani 1 1 d . . .
H25 H 0.6934 0.3461 0.6493 0.044 Uiso 1 1 calc R . .
C26 C 0.6965(2) 0.1312(3) 0.6185(2) 0.0395(7) Uani 1 1 d . . .
H26 H 0.6708 0.1415 0.5644 0.047 Uiso 1 1 calc R . .
C27 C 0.7378(2) 0.0383(3) 0.6373(2) 0.0373(7) Uani 1 1 d . . .
C28 C 0.7241(3) -0.0354(3) 0.5765(2) 0.0515(9) Uani 1 1 d . . .
H28 H 0.6919 -0.0210 0.5257 0.062 Uiso 1 1 calc R . .
C29 C 0.7571(3) -0.1274(3) 0.5906(3) 0.0590(11) Uani 1 1 d . . .
H29 H 0.7456 -0.1759 0.5509 0.071 Uiso 1 1 calc R . .
C30 C 0.8080(3) -0.1471(3) 0.6653(3) 0.0566(10) Uani 1 1 d . . .
H30 H 0.8311 -0.2095 0.6750 0.068 Uiso 1 1 calc R . .
C31 C 0.8251(2) -0.0772(3) 0.7252(3) 0.0446(8) Uani 1 1 d . . .
H31 H 0.8605 -0.0922 0.7742 0.054 Uiso 1 1 calc R . .
C32 C 0.7893(2) 0.0173(2) 0.7132(2) 0.0321(6) Uani 1 1 d . . .
Fe1 Fe 0.42842(3) 0.00309(3) 0.73034(3) 0.02570(13) Uani 1 1 d . . .
Mn1 Mn 0.73469(3) 0.19191(3) 0.79109(3) 0.02590(13) Uani 1 1 d . . .
N1 N 0.61203(17) 0.0883(2) 0.80076(17) 0.0365(6) Uani 1 1 d . . .
N2 N 0.4515(3) 0.1004(3) 0.5640(2) 0.0601(9) Uani 1 1 d . . .
N3 N 0.2446(2) -0.0755(3) 0.6549(3) 0.0798(13) Uani 1 1 d . . .
N4 N 0.34283(19) 0.1947(2) 0.7766(2) 0.0428(7) Uani 1 1 d . . .
N5 N 0.42125(16) -0.06833(18) 0.83741(16) 0.0310(5) Uani 1 1 d . . .
N6 N 0.4648(2) -0.2174(2) 0.90491(19) 0.0451(7) Uani 1 1 d . . .
N7 N 0.48536(16) -0.12190(18) 0.70202(16) 0.0296(5) Uani 1 1 d . . .
N8 N 0.5283(2) -0.2772(2) 0.7577(2) 0.0423(7) Uani 1 1 d . . .
N9 N 0.65021(17) 0.30353(18) 0.79679(16) 0.0309(5) Uani 1 1 d . . .
N10 N 0.69229(17) 0.20121(19) 0.67054(16) 0.0319(5) Uani 1 1 d . . .
O1 O 0.76593(15) 0.19279(15) 0.90728(13) 0.0346(5) Uani 1 1 d . . .
O2 O 0.80644(14) 0.08295(16) 0.77333(13) 0.0333(5) Uani 1 1 d . . .
O1W O 0.95485(19) 0.1162(2) 0.93339(19) 0.0610(8) Uani 1 1 d . . .
O2W O 1.0276(2) -0.0663(2) 0.8955(2) 0.0602(7) 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
C1 0.0291(14) 0.0241(14) 0.0292(14) 0.0050(11) 0.0037(11) 0.0020(11)
C2 0.0412(17) 0.0317(16) 0.0363(17) 0.0048(13) -0.0027(13) -0.0051(13)
C3 0.0351(17) 0.0357(18) 0.064(2) 0.0117(17) -0.0033(16) -0.0042(14)
C4 0.0291(14) 0.0290(15) 0.0408(17) 0.0044(13) 0.0031(12) 0.0027(12)
C5 0.0496(19) 0.0409(19) 0.046(2) 0.0063(16) 0.0185(16) 0.0087(16)
C6 0.063(2) 0.060(3) 0.043(2) 0.0103(18) 0.0246(18) 0.005(2)
C7 0.060(2) 0.054(2) 0.046(2) 0.0212(18) 0.0172(18) 0.0044(18)
C8 0.0295(14) 0.0261(14) 0.0413(17) 0.0066(13) 0.0057(12) -0.0015(11)
C9 0.0271(13) 0.0232(14) 0.0432(17) 0.0014(12) 0.0017(12) 0.0002(11)
C10 0.051(2) 0.0331(18) 0.064(2) -0.0082(17) 0.0083(18) 0.0125(15)
C11 0.056(2) 0.045(2) 0.051(2) -0.0137(17) 0.0153(17) 0.0036(17)
C12 0.0509(19) 0.0373(18) 0.0370(17) -0.0031(14) 0.0096(15) -0.0017(15)
C13 0.0304(14) 0.0331(16) 0.0294(15) -0.0052(12) 0.0017(11) -0.0005(12)
C14 0.0442(18) 0.053(2) 0.0405(19) -0.0076(16) -0.0088(14) 0.0157(16)
C15 0.051(2) 0.081(3) 0.0364(19) -0.0200(19) -0.0100(16) 0.014(2)
C16 0.053(2) 0.053(2) 0.047(2) -0.0246(18) 0.0003(16) 0.0060(18)
C17 0.0489(19) 0.0372(18) 0.0448(19) -0.0062(15) 0.0088(15) 0.0076(15)
C18 0.0327(14) 0.0319(16) 0.0351(16) -0.0013(13) 0.0048(12) 0.0026(12)
C19 0.0360(15) 0.0307(16) 0.0355(16) 0.0046(12) 0.0064(12) 0.0075(12)
C20 0.0337(15) 0.0378(17) 0.0363(17) 0.0070(13) -0.0028(12) 0.0057(13)
C21 0.0469(19) 0.044(2) 0.047(2) 0.0094(16) -0.0011(15) 0.0166(16)
C22 0.056(2) 0.063(3) 0.053(2) 0.019(2) -0.0025(18) 0.026(2)
C23 0.069(2) 0.048(2) 0.044(2) 0.0154(17) -0.0082(18) 0.0124(19)
C24 0.056(2) 0.044(2) 0.0318(17) 0.0111(14) -0.0017(15) 0.0012(16)
C25 0.0400(16) 0.0331(17) 0.0363(17) 0.0088(13) -0.0004(13) 0.0021(13)
C26 0.0425(17) 0.0442(19) 0.0316(16) 0.0028(14) 0.0020(13) 0.0009(14)
C27 0.0352(15) 0.0390(18) 0.0383(17) -0.0059(14) 0.0060(13) 0.0014(14)
C28 0.048(2) 0.062(3) 0.044(2) -0.0197(18) 0.0001(16) 0.0056(18)
C29 0.052(2) 0.053(2) 0.072(3) -0.033(2) 0.007(2) 0.0017(18)
C30 0.052(2) 0.037(2) 0.082(3) -0.016(2) 0.009(2) 0.0102(17)
C31 0.0439(18) 0.0350(18) 0.055(2) -0.0054(16) 0.0048(15) 0.0080(15)
C32 0.0294(14) 0.0302(15) 0.0377(16) -0.0052(12) 0.0086(12) -0.0015(12)
Fe1 0.0247(2) 0.0214(2) 0.0309(2) 0.00348(15) 0.00216(16) 0.00031(14)
Mn1 0.0266(2) 0.0226(2) 0.0276(2) 0.00099(16) -0.00110(16) 0.00020(16)
N1 0.0352(13) 0.0352(14) 0.0383(14) 0.0077(12) 0.0003(11) -0.0057(11)
N2 0.087(3) 0.055(2) 0.0367(17) 0.0127(15) -0.0027(16) -0.0184(18)
N3 0.048(2) 0.069(3) 0.116(4) 0.015(2) -0.020(2) -0.0205(19)
N4 0.0376(14) 0.0325(15) 0.0584(19) -0.0009(13) 0.0053(13) 0.0072(12)
N5 0.0300(12) 0.0277(13) 0.0365(13) 0.0048(10) 0.0093(10) 0.0018(10)
N6 0.0495(16) 0.0398(16) 0.0477(17) 0.0184(13) 0.0125(13) 0.0056(13)
N7 0.0293(11) 0.0237(12) 0.0361(13) -0.0004(10) 0.0044(10) -0.0013(9)
N8 0.0455(16) 0.0274(14) 0.0538(18) 0.0024(13) 0.0046(13) 0.0075(12)
N9 0.0307(12) 0.0304(13) 0.0311(13) 0.0034(10) 0.0012(10) 0.0048(10)
N10 0.0355(13) 0.0299(13) 0.0299(13) 0.0052(10) 0.0018(10) -0.0007(10)
O1 0.0405(12) 0.0295(11) 0.0317(11) -0.0014(9) -0.0058(9) 0.0061(9)
O2 0.0341(10) 0.0273(11) 0.0372(12) -0.0031(9) -0.0022(9) 0.0036(9)
O1W 0.0529(15) 0.0622(19) 0.0650(18) -0.0035(15) -0.0072(13) 0.0062(14)
O2W 0.0730(18) 0.0356(14) 0.0706(19) -0.0104(13) 0.0005(15) -0.0046(13)

_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 1.141(4) . ?
C1 Fe1 1.953(3) . ?
C2 N2 1.143(4) . ?
C2 Fe1 1.917(3) . ?
C3 N3 1.135(5) . ?
C3 Fe1 1.953(3) . ?
C4 N4 1.147(4) . ?
C4 Fe1 1.906(3) . ?
C5 N5 1.343(4) . ?
C5 C6 1.373(5) . ?
C6 C7 1.364(6) . ?
C7 N6 1.345(5) . ?
C8 N6 1.324(4) . ?
C8 N5 1.343(4) . ?
C8 C9 1.477(4) . ?
C9 N8 1.326(4) . ?
C9 N7 1.342(4) . ?
C10 N8 1.339(5) . ?
C10 C11 1.370(6) . ?
C11 C12 1.377(5) . ?
C12 N7 1.345(4) . ?
C13 O1 1.321(4) . ?
C13 C14 1.408(4) . ?
C13 C18 1.420(4) . ?
C14 C15 1.372(5) . ?
C15 C16 1.381(6) . ?
C16 C17 1.363(5) . ?
C17 C18 1.408(5) . ?
C18 C19 1.444(4) . ?
C19 N9 1.282(4) . ?
C20 N9 1.483(4) . ?
C20 C21 1.525(5) . ?
C20 C25 1.528(5) . ?
C21 C22 1.528(5) . ?
C22 C23 1.506(6) . ?
C23 C24 1.519(5) . ?
C24 C25 1.521(5) . ?
C25 N10 1.483(4) . ?
C26 N10 1.284(4) . ?
C26 C27 1.435(5) . ?
C27 C32 1.410(5) . ?
C27 C28 1.412(5) . ?
C28 C29 1.365(6) . ?
C29 C30 1.387(6) . ?
C30 C31 1.370(5) . ?
C31 C32 1.408(5) . ?
C32 O2 1.332(4) . ?
Fe1 N7 1.990(2) . ?
Fe1 N5 2.005(3) . ?
Mn1 O2 1.881(2) . ?
Mn1 O1 1.891(2) . ?
Mn1 N10 1.993(3) . ?
Mn1 N9 1.995(2) . ?
Mn1 N4 2.276(3) 4_665 ?
Mn1 N1 2.341(3) . ?
N4 Mn1 2.276(3) 4_565 ?

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 Fe1 178.5(3) . . ?
N2 C2 Fe1 177.7(4) . . ?
N3 C3 Fe1 178.5(4) . . ?
N4 C4 Fe1 178.8(3) . . ?
N5 C5 C6 121.0(3) . . ?
C7 C6 C5 117.9(4) . . ?
N6 C7 C6 122.5(3) . . ?
N6 C8 N5 126.1(3) . . ?
N6 C8 C9 119.3(3) . . ?
N5 C8 C9 114.5(3) . . ?
N8 C9 N7 125.9(3) . . ?
N8 C9 C8 119.7(3) . . ?
N7 C9 C8 114.5(3) . . ?
N8 C10 C11 122.5(3) . . ?
C10 C11 C12 118.1(3) . . ?
N7 C12 C11 120.2(3) . . ?
O1 C13 C14 118.8(3) . . ?
O1 C13 C18 123.7(3) . . ?
C14 C13 C18 117.5(3) . . ?
C15 C14 C13 120.8(3) . . ?
C14 C15 C16 121.9(3) . . ?
C17 C16 C15 118.8(3) . . ?
C16 C17 C18 121.7(3) . . ?
C17 C18 C13 119.4(3) . . ?
C17 C18 C19 117.0(3) . . ?
C13 C18 C19 123.5(3) . . ?
N9 C19 C18 125.0(3) . . ?
N9 C20 C21 115.6(3) . . ?
N9 C20 C25 105.8(2) . . ?
C21 C20 C25 112.1(3) . . ?
C20 C21 C22 109.2(3) . . ?
C23 C22 C21 112.0(3) . . ?
C22 C23 C24 111.2(3) . . ?
C23 C24 C25 109.4(3) . . ?
N10 C25 C24 116.3(3) . . ?
N10 C25 C20 104.9(2) . . ?
C24 C25 C20 110.9(3) . . ?
N10 C26 C27 125.1(3) . . ?
C32 C27 C28 119.2(3) . . ?
C32 C27 C26 123.4(3) . . ?
C28 C27 C26 117.4(3) . . ?
C29 C28 C27 121.4(4) . . ?
C28 C29 C30 118.9(4) . . ?
C31 C30 C29 121.7(4) . . ?
C30 C31 C32 120.4(4) . . ?
O2 C32 C31 118.7(3) . . ?
O2 C32 C27 123.1(3) . . ?
C31 C32 C27 118.3(3) . . ?
C4 Fe1 C2 85.59(14) . . ?
C4 Fe1 C3 90.59(15) . . ?
C2 Fe1 C3 89.27(15) . . ?
C4 Fe1 C1 88.35(12) . . ?
C2 Fe1 C1 89.41(12) . . ?
C3 Fe1 C1 178.36(13) . . ?
C4 Fe1 N7 178.69(12) . . ?
C2 Fe1 N7 95.55(13) . . ?
C3 Fe1 N7 90.08(13) . . ?
C1 Fe1 N7 91.01(11) . . ?
C4 Fe1 N5 97.96(12) . . ?
C2 Fe1 N5 176.10(12) . . ?
C3 Fe1 N5 92.30(13) . . ?
C1 Fe1 N5 89.08(11) . . ?
N7 Fe1 N5 80.88(10) . . ?
O2 Mn1 O1 94.11(9) . . ?
O2 Mn1 N10 91.68(10) . . ?
O1 Mn1 N10 174.13(10) . . ?
O2 Mn1 N9 173.06(10) . . ?
O1 Mn1 N9 92.34(10) . . ?
N10 Mn1 N9 81.83(11) . . ?
O2 Mn1 N4 95.93(10) . 4_665 ?
O1 Mn1 N4 89.65(11) . 4_665 ?
N10 Mn1 N4 90.70(11) . 4_665 ?
N9 Mn1 N4 86.66(11) . 4_665 ?
O2 Mn1 N1 89.58(10) . . ?
O1 Mn1 N1 92.93(10) . . ?
N10 Mn1 N1 86.16(10) . . ?
N9 Mn1 N1 87.54(10) . . ?
N4 Mn1 N1 173.74(10) 4_665 . ?
C1 N1 Mn1 152.3(2) . . ?
C4 N4 Mn1 159.3(3) . 4_565 ?
C5 N5 C8 116.7(3) . . ?
C5 N5 Fe1 128.5(2) . . ?
C8 N5 Fe1 114.7(2) . . ?
C8 N6 C7 115.8(3) . . ?
C9 N7 C12 117.4(3) . . ?
C9 N7 Fe1 115.3(2) . . ?
C12 N7 Fe1 127.3(2) . . ?
C9 N8 C10 115.9(3) . . ?
C19 N9 C20 123.1(3) . . ?
C19 N9 Mn1 124.4(2) . . ?
C20 N9 Mn1 112.4(2) . . ?
C26 N10 C25 123.1(3) . . ?
C26 N10 Mn1 124.2(2) . . ?
C25 N10 Mn1 112.5(2) . . ?
C13 O1 Mn1 126.56(19) . . ?
C32 O2 Mn1 125.45(19) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        28.62
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.241

# Attachment 'compound2.cif'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 686522'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 Cr Mn N10 O4'
_chemical_formula_weight         725.58

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'
Cr Cr 0.3209 0.6236 '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   'P 21/a'

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

_cell_length_a                   15.1261(10)
_cell_length_b                   13.8609(14)
_cell_length_c                   16.2413(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.761(8)
_cell_angle_gamma                90.00
_cell_volume                     3381.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mok\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18331
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.41
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7380
_reflns_number_gt                4794
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)'

_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^)+(0.0470P)^2^+3.5726P] 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         7380
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002

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 0.4517(2) 0.0536(2) 0.72213(19) 0.0275(7) Uani 1 1 d . . .
C2 C 0.5545(2) 0.0623(3) 0.8823(2) 0.0387(9) Uani 1 1 d . . .
C3 C 0.6956(2) -0.0533(3) 0.8249(3) 0.0444(9) Uani 1 1 d . . .
C4 C 0.6296(2) 0.1251(3) 0.7376(2) 0.0337(8) Uani 1 1 d . . .
C19 C 0.3493(2) 0.3605(3) 0.6415(2) 0.0336(8) Uani 1 1 d . . .
H19A H 0.4100 0.3643 0.6279 0.040 Uiso 1 1 calc R . .
H19B H 0.3358 0.4233 0.6633 0.040 Uiso 1 1 calc R . .
C20 C 0.4114(2) 0.3137(3) 0.7808(2) 0.0359(8) Uani 1 1 d . . .
H20 H 0.4569 0.2631 0.7827 0.043 Uiso 1 1 calc R . .
C21 C 0.4591(3) 0.4102(3) 0.7912(2) 0.0478(10) Uani 1 1 d . . .
H21A H 0.4160 0.4623 0.7853 0.057 Uiso 1 1 calc R . .
H21B H 0.4986 0.4177 0.7487 0.057 Uiso 1 1 calc R . .
C22 C 0.5126(3) 0.4146(4) 0.8767(3) 0.0602(12) Uani 1 1 d . . .
H22A H 0.5597 0.3668 0.8801 0.072 Uiso 1 1 calc R . .
H22B H 0.5400 0.4777 0.8848 0.072 Uiso 1 1 calc R . .
C23 C 0.4540(3) 0.3961(3) 0.9450(3) 0.0574(12) Uani 1 1 d . . .
H23A H 0.4901 0.3981 0.9984 0.069 Uiso 1 1 calc R . .
H23B H 0.4094 0.4465 0.9442 0.069 Uiso 1 1 calc R . .
C24 C 0.4081(3) 0.2987(3) 0.9341(2) 0.0451(9) Uani 1 1 d . . .
H24A H 0.4522 0.2477 0.9393 0.054 Uiso 1 1 calc R . .
H24B H 0.3693 0.2897 0.9770 0.054 Uiso 1 1 calc R . .
C25 C 0.3542(2) 0.2937(3) 0.8497(2) 0.0385(8) Uani 1 1 d . . .
H25 H 0.3084 0.3439 0.8475 0.046 Uiso 1 1 calc R . .
C26 C 0.3039(2) 0.1320(3) 0.8792(2) 0.0360(8) Uani 1 1 d . . .
H26A H 0.2746 0.1589 0.9240 0.043 Uiso 1 1 calc R . .
H26B H 0.3646 0.1183 0.9025 0.043 Uiso 1 1 calc R . .
C27 C 0.2630(2) 0.0401(3) 0.8610(2) 0.0342(8) Uani 1 1 d . . .
C28 C 0.2757(3) -0.0321(3) 0.9213(3) 0.0520(11) Uani 1 1 d . . .
H28 H 0.3081 -0.0181 0.9721 0.062 Uiso 1 1 calc R . .
C29 C 0.2417(3) -0.1232(3) 0.9073(3) 0.0587(12) Uani 1 1 d . . .
H29 H 0.2525 -0.1712 0.9473 0.070 Uiso 1 1 calc R . .
C30 C 0.1911(3) -0.1422(3) 0.8325(3) 0.0578(12) Uani 1 1 d . . .
H30 H 0.1673 -0.2036 0.8228 0.069 Uiso 1 1 calc R . .
C31 C 0.1748(2) -0.0727(3) 0.7721(3) 0.0433(9) Uani 1 1 d . . .
H31 H 0.1396 -0.0874 0.7229 0.052 Uiso 1 1 calc R . .
C32 C 0.2108(2) 0.0196(2) 0.7842(2) 0.0312(8) Uani 1 1 d . . .
N1 N 0.38564(19) 0.0879(2) 0.69703(18) 0.0359(7) Uani 1 1 d . . .
N2 N 0.5439(3) 0.0988(3) 0.9431(2) 0.0670(11) Uani 1 1 d . . .
N3 N 0.7611(3) -0.0822(3) 0.8548(3) 0.0858(15) Uani 1 1 d . . .
N4 N 0.6604(2) 0.1965(2) 0.7212(2) 0.0448(8) Uani 1 1 d . . .
O1W O 0.04646(18) 0.1141(2) 0.56713(19) 0.0622(8) Uani 1 1 d . . .
O2W O -0.0288(2) -0.0642(2) 0.60259(19) 0.0618(8) Uani 1 1 d . . .
C5 C 0.6129(3) -0.0449(3) 0.5931(2) 0.0457(10) Uani 1 1 d . . .
H5 H 0.6398 0.0154 0.5926 0.055 Uiso 1 1 calc R . .
C6 C 0.6062(3) -0.1014(3) 0.5231(3) 0.0546(11) Uani 1 1 d . . .
H6 H 0.6280 -0.0801 0.4751 0.066 Uiso 1 1 calc R . .
C7 C 0.5666(3) -0.1895(3) 0.5261(3) 0.0537(11) Uani 1 1 d . . .
H7 H 0.5606 -0.2279 0.4788 0.064 Uiso 1 1 calc R . .
C8 C 0.5446(2) -0.1638(2) 0.6597(2) 0.0309(7) Uani 1 1 d . . .
C9 C 0.5078(2) -0.1954(2) 0.7363(2) 0.0296(7) Uani 1 1 d . . .
C10 C 0.4367(3) -0.3039(3) 0.8081(3) 0.0496(10) Uani 1 1 d . . .
H10 H 0.4096 -0.3637 0.8119 0.060 Uiso 1 1 calc R . .
C11 C 0.4388(3) -0.2417(3) 0.8735(3) 0.0489(10) Uani 1 1 d . . .
H11 H 0.4141 -0.2587 0.9213 0.059 Uiso 1 1 calc R . .
C12 C 0.4780(2) -0.1543(3) 0.8669(2) 0.0407(9) Uani 1 1 d . . .
H12 H 0.4806 -0.1110 0.9108 0.049 Uiso 1 1 calc R . .
C13 C 0.2413(2) 0.2683(3) 0.5411(2) 0.0325(8) Uani 1 1 d . . .
C14 C 0.1957(2) 0.2642(3) 0.4609(2) 0.0475(10) Uani 1 1 d . . .
H14 H 0.1615 0.2104 0.4441 0.057 Uiso 1 1 calc R . .
C15 C 0.2013(3) 0.3398(4) 0.4069(2) 0.0559(12) Uani 1 1 d . . .
H15 H 0.1707 0.3357 0.3539 0.067 Uiso 1 1 calc R . .
C16 C 0.2509(3) 0.4216(3) 0.4285(3) 0.0503(10) Uani 1 1 d . . .
H16 H 0.2527 0.4723 0.3913 0.060 Uiso 1 1 calc R . .
C17 C 0.2970(2) 0.4263(3) 0.5059(2) 0.0420(9) Uani 1 1 d . . .
H17 H 0.3313 0.4806 0.5208 0.050 Uiso 1 1 calc R . .
C18 C 0.2938(2) 0.3511(3) 0.5637(2) 0.0324(8) Uani 1 1 d . . .
Cr1 Cr 0.57368(3) -0.00038(4) 0.77274(3) 0.02524(14) Uani 1 1 d . . .
Mn1 Mn 0.26719(3) 0.19107(3) 0.70702(3) 0.02577(13) Uani 1 1 d . . .
N5 N 0.58111(17) -0.0759(2) 0.66252(17) 0.0297(6) Uani 1 1 d . . .
N6 N 0.5359(2) -0.2224(2) 0.59485(19) 0.0423(8) Uani 1 1 d . . .
N7 N 0.51349(17) -0.12950(19) 0.79700(16) 0.0279(6) Uani 1 1 d . . .
N8 N 0.4722(2) -0.2819(2) 0.7386(2) 0.0411(7) Uani 1 1 d . . .
N9 N 0.35099(17) 0.3016(2) 0.70232(17) 0.0304(6) Uani 1 1 d . . .
N10 N 0.30907(17) 0.2010(2) 0.82776(17) 0.0308(6) Uani 1 1 d . . .
O1 O 0.23507(15) 0.19332(17) 0.59143(14) 0.0341(5) Uani 1 1 d . . .
O2 O 0.19477(14) 0.08450(16) 0.72415(14) 0.0324(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
C1 0.0347(18) 0.0253(18) 0.0233(16) -0.0051(14) 0.0067(13) -0.0010(15)
C2 0.043(2) 0.038(2) 0.033(2) -0.0035(17) -0.0015(15) 0.0088(17)
C3 0.036(2) 0.037(2) 0.059(3) -0.0107(19) -0.0007(18) 0.0048(17)
C4 0.0256(17) 0.034(2) 0.043(2) -0.0064(16) 0.0077(14) -0.0042(15)
C19 0.0315(17) 0.032(2) 0.039(2) -0.0088(16) 0.0113(14) -0.0035(15)
C20 0.0358(18) 0.036(2) 0.0341(19) -0.0080(16) -0.0019(14) -0.0065(16)
C21 0.052(2) 0.046(3) 0.044(2) -0.0092(19) 0.0012(18) -0.0196(19)
C22 0.060(3) 0.064(3) 0.054(3) -0.020(2) -0.006(2) -0.025(2)
C23 0.073(3) 0.047(3) 0.047(3) -0.016(2) -0.011(2) -0.012(2)
C24 0.056(2) 0.043(2) 0.034(2) -0.0114(18) -0.0009(16) -0.0019(19)
C25 0.045(2) 0.033(2) 0.036(2) -0.0103(16) -0.0027(15) 0.0015(16)
C26 0.0303(17) 0.048(2) 0.0300(19) -0.0025(17) 0.0042(14) 0.0039(16)
C27 0.0325(18) 0.038(2) 0.0329(19) 0.0048(16) 0.0070(14) 0.0007(15)
C28 0.050(2) 0.062(3) 0.042(2) 0.018(2) 0.0013(18) -0.004(2)
C29 0.052(2) 0.055(3) 0.068(3) 0.036(2) 0.004(2) -0.002(2)
C30 0.051(2) 0.042(3) 0.080(3) 0.015(2) 0.009(2) -0.009(2)
C31 0.041(2) 0.041(2) 0.048(2) 0.0052(19) 0.0040(17) -0.0077(17)
C32 0.0272(16) 0.0303(19) 0.0372(19) 0.0037(15) 0.0087(14) 0.0033(14)
N1 0.0334(16) 0.0367(18) 0.0368(17) -0.0053(13) 0.0013(12) 0.0055(14)
N2 0.091(3) 0.069(3) 0.038(2) -0.0120(19) -0.0018(19) 0.030(2)
N3 0.052(2) 0.089(3) 0.110(4) -0.022(3) -0.018(2) 0.032(2)
N4 0.0382(17) 0.0358(19) 0.060(2) 0.0002(16) 0.0069(14) -0.0111(15)
O1W 0.0547(17) 0.063(2) 0.065(2) -0.0004(16) -0.0100(14) -0.0070(15)
O2W 0.076(2) 0.0360(17) 0.072(2) 0.0124(15) 0.0029(16) 0.0098(15)
C5 0.051(2) 0.043(2) 0.047(2) -0.0057(19) 0.0228(18) -0.0100(19)
C6 0.068(3) 0.061(3) 0.040(2) -0.009(2) 0.028(2) -0.005(2)
C7 0.060(3) 0.059(3) 0.044(2) -0.023(2) 0.0174(19) 0.000(2)
C8 0.0283(17) 0.0287(19) 0.0358(19) -0.0052(15) 0.0047(13) 0.0017(14)
C9 0.0274(16) 0.0248(17) 0.0363(19) -0.0008(15) 0.0026(13) 0.0048(14)
C10 0.055(2) 0.034(2) 0.061(3) 0.005(2) 0.013(2) -0.0152(19)
C11 0.058(2) 0.044(3) 0.047(2) 0.015(2) 0.0176(19) -0.001(2)
C12 0.050(2) 0.038(2) 0.036(2) 0.0022(17) 0.0125(16) 0.0022(18)
C13 0.0282(17) 0.033(2) 0.036(2) 0.0020(16) 0.0046(14) 0.0006(14)
C14 0.045(2) 0.055(3) 0.039(2) 0.0087(19) -0.0120(16) -0.0159(19)
C15 0.050(2) 0.076(3) 0.036(2) 0.021(2) -0.0146(17) -0.013(2)
C16 0.050(2) 0.054(3) 0.046(2) 0.021(2) 0.0019(18) -0.007(2)
C17 0.043(2) 0.036(2) 0.048(2) 0.0072(18) 0.0082(17) -0.0075(17)
C18 0.0295(17) 0.033(2) 0.0343(19) 0.0020(15) 0.0035(14) -0.0012(15)
Cr1 0.0248(3) 0.0222(3) 0.0289(3) -0.0041(2) 0.00346(19) -0.0004(2)
Mn1 0.0262(2) 0.0232(3) 0.0270(3) -0.0019(2) -0.00076(18) 0.0003(2)
N5 0.0302(14) 0.0296(16) 0.0309(15) -0.0045(12) 0.0098(11) -0.0020(12)
N6 0.0495(18) 0.0388(19) 0.0408(19) -0.0152(15) 0.0142(14) -0.0060(14)
N7 0.0312(14) 0.0245(15) 0.0283(15) -0.0011(12) 0.0045(11) 0.0011(11)
N8 0.0452(17) 0.0271(17) 0.051(2) -0.0039(14) 0.0070(14) -0.0079(14)
N9 0.0301(14) 0.0299(16) 0.0308(15) -0.0044(13) 0.0017(11) -0.0043(12)
N10 0.0360(15) 0.0299(16) 0.0263(15) -0.0064(13) 0.0029(11) 0.0019(12)
O1 0.0405(13) 0.0290(13) 0.0304(13) 0.0010(10) -0.0055(10) -0.0060(10)
O2 0.0337(12) 0.0277(13) 0.0346(13) 0.0028(10) -0.0014(10) -0.0041(10)

_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 1.137(4) . ?
C1 Cr1 2.070(3) . ?
C2 N2 1.138(5) . ?
C2 Cr1 2.031(4) . ?
C3 N3 1.124(5) . ?
C3 Cr1 2.071(4) . ?
C4 N4 1.138(4) . ?
C4 Cr1 2.044(4) . ?
C19 N9 1.280(4) . ?
C19 C18 1.438(5) . ?
C20 N9 1.488(4) . ?
C20 C25 1.520(5) . ?
C20 C21 1.520(5) . ?
C21 C22 1.524(5) . ?
C22 C23 1.521(6) . ?
C23 C24 1.518(5) . ?
C24 C25 1.511(5) . ?
C25 N10 1.479(4) . ?
C26 N10 1.278(4) . ?
C26 C27 1.432(5) . ?
C27 C28 1.397(5) . ?
C27 C32 1.425(5) . ?
C28 C29 1.373(6) . ?
C29 C30 1.382(6) . ?
C30 C31 1.376(6) . ?
C31 C32 1.395(5) . ?
C32 O2 1.328(4) . ?
N1 Mn1 2.313(3) . ?
N4 Mn1 2.276(3) 4_665 ?
C5 N5 1.347(4) . ?
C5 C6 1.374(5) . ?
C6 C7 1.364(6) . ?
C7 N6 1.339(5) . ?
C8 N6 1.324(4) . ?
C8 N5 1.337(4) . ?
C8 C9 1.488(5) . ?
C9 N8 1.316(4) . ?
C9 N7 1.340(4) . ?
C10 N8 1.342(5) . ?
C10 C11 1.365(6) . ?
C11 C12 1.360(5) . ?
C12 N7 1.355(4) . ?
C13 O1 1.332(4) . ?
C13 C14 1.403(5) . ?
C13 C18 1.419(5) . ?
C14 C15 1.375(5) . ?
C15 C16 1.381(6) . ?
C16 C17 1.366(5) . ?
C17 C18 1.407(5) . ?
Cr1 N7 2.067(3) . ?
Cr1 N5 2.088(3) . ?
Mn1 O2 1.879(2) . ?
Mn1 O1 1.883(2) . ?
Mn1 N10 1.993(3) . ?
Mn1 N9 1.996(3) . ?
Mn1 N4 2.276(3) 4_565 ?

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 Cr1 176.1(3) . . ?
N2 C2 Cr1 178.9(4) . . ?
N3 C3 Cr1 178.6(4) . . ?
N4 C4 Cr1 177.1(3) . . ?
N9 C19 C18 125.2(3) . . ?
N9 C20 C25 105.3(3) . . ?
N9 C20 C21 115.5(3) . . ?
C25 C20 C21 112.5(3) . . ?
C20 C21 C22 109.3(3) . . ?
C23 C22 C21 111.4(3) . . ?
C24 C23 C22 111.3(3) . . ?
C25 C24 C23 109.7(3) . . ?
N10 C25 C24 116.3(3) . . ?
N10 C25 C20 105.5(3) . . ?
C24 C25 C20 111.5(3) . . ?
N10 C26 C27 126.1(3) . . ?
C28 C27 C32 119.1(3) . . ?
C28 C27 C26 118.2(3) . . ?
C32 C27 C26 122.6(3) . . ?
C29 C28 C27 121.7(4) . . ?
C28 C29 C30 118.6(4) . . ?
C31 C30 C29 121.8(4) . . ?
C30 C31 C32 120.5(4) . . ?
O2 C32 C31 118.9(3) . . ?
O2 C32 C27 122.9(3) . . ?
C31 C32 C27 118.2(3) . . ?
C1 N1 Mn1 152.6(3) . . ?
C4 N4 Mn1 159.0(3) . 4_665 ?
N5 C5 C6 120.8(4) . . ?
C7 C6 C5 118.1(4) . . ?
N6 C7 C6 122.1(4) . . ?
N6 C8 N5 126.1(3) . . ?
N6 C8 C9 118.2(3) . . ?
N5 C8 C9 115.6(3) . . ?
N8 C9 N7 126.2(3) . . ?
N8 C9 C8 119.1(3) . . ?
N7 C9 C8 114.7(3) . . ?
N8 C10 C11 122.5(4) . . ?
C12 C11 C10 118.1(4) . . ?
N7 C12 C11 120.8(4) . . ?
O1 C13 C14 118.4(3) . . ?
O1 C13 C18 123.4(3) . . ?
C14 C13 C18 118.2(3) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C16 122.4(4) . . ?
C17 C16 C15 118.5(4) . . ?
C16 C17 C18 121.6(4) . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 C19 117.2(3) . . ?
C13 C18 C19 123.5(3) . . ?
C2 Cr1 C4 89.27(15) . . ?
C2 Cr1 N7 95.26(13) . . ?
C4 Cr1 N7 174.80(12) . . ?
C2 Cr1 C1 88.87(13) . . ?
C4 Cr1 C1 87.73(13) . . ?
N7 Cr1 C1 89.81(12) . . ?
C2 Cr1 C3 90.29(15) . . ?
C4 Cr1 C3 92.16(15) . . ?
N7 Cr1 C3 90.37(13) . . ?
C1 Cr1 C3 179.16(14) . . ?
C2 Cr1 N5 173.19(13) . . ?
C4 Cr1 N5 96.97(12) . . ?
N7 Cr1 N5 78.39(11) . . ?
C1 Cr1 N5 88.64(11) . . ?
C3 Cr1 N5 92.20(13) . . ?
O2 Mn1 O1 94.25(10) . . ?
O2 Mn1 N10 91.81(11) . . ?
O1 Mn1 N10 173.93(11) . . ?
O2 Mn1 N9 173.27(11) . . ?
O1 Mn1 N9 92.27(11) . . ?
N10 Mn1 N9 81.67(11) . . ?
O2 Mn1 N4 95.17(11) . 4_565 ?
O1 Mn1 N4 89.26(11) . 4_565 ?
N10 Mn1 N4 90.01(12) . 4_565 ?
N9 Mn1 N4 86.55(11) . 4_565 ?
O2 Mn1 N1 89.68(10) . . ?
O1 Mn1 N1 92.94(10) . . ?
N10 Mn1 N1 87.27(11) . . ?
N9 Mn1 N1 88.34(11) . . ?
N4 Mn1 N1 174.52(11) 4_565 . ?
C8 N5 C5 116.7(3) . . ?
C8 N5 Cr1 115.0(2) . . ?
C5 N5 Cr1 128.2(2) . . ?
C8 N6 C7 116.3(3) . . ?
C9 N7 C12 116.5(3) . . ?
C9 N7 Cr1 116.2(2) . . ?
C12 N7 Cr1 127.3(2) . . ?
C9 N8 C10 115.9(3) . . ?
C19 N9 C20 122.9(3) . . ?
C19 N9 Mn1 124.4(2) . . ?
C20 N9 Mn1 112.5(2) . . ?
C26 N10 C25 123.6(3) . . ?
C26 N10 Mn1 123.7(2) . . ?
C25 N10 Mn1 112.4(2) . . ?
C13 O1 Mn1 126.5(2) . . ?
C32 O2 Mn1 125.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.070