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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Eugenio Coronado Miralles'
_publ_contact_author_email       EUGENIO.CORONADO@UV.ES

_publ_section_title              
;
"Design of bimetallic magnetic chains based on oxalate
complexes: towards single chain magnets"
;
loop_
_publ_author_name
'Eugenio Coronado Miralles'
'Jose Galan-Mascaros'
'Carlos Marti-Gastaldo'

# Attachment '3.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 733453'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H33 Co Cr K N3 O18'
_chemical_formula_sum            'C28 H33 Co Cr K N3 O18'
_chemical_formula_weight         849.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.7470(17)
_cell_length_b                   26.028(5)
_cell_length_c                   15.665(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.07(3)
_cell_angle_gamma                90.00
_cell_volume                     3459.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7807
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      23.25

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8254
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7814
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         23.25
_reflns_number_total             4537
_reflns_number_gt                2494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Crystalmaker
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. All non-hydrogen atoms were
refined anisotropically except those in the disordered crown ether rings.
The atomic positions of the oxygen and carbon atoms in the disordered crown
ether molecules were refined with strong restraints in order to maintain
a chemically sensible model (data quality was insufficient to enable free
refinement of the rings without distortion).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0915P)²+20.0673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4537
_refine_ls_number_parameters     452
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.63407(17) 0.48701(5) 0.25060(9) 0.0241(4) Uani 1 1 d . . .
Cr2 Cr 1.1282(2) 0.36577(6) 0.24233(11) 0.0240(5) Uani 1 1 d . . .
K3 K 1.4446(3) 0.17603(9) 0.22997(17) 0.0390(7) Uani 1 1 d . A .
O1 O 1.1758(8) 0.3142(3) 0.1626(5) 0.0288(17) Uani 1 1 d . A .
O2 O 1.0743(8) 0.3056(3) 0.3047(5) 0.0307(18) Uani 1 1 d . . .
C3 C 1.1571(12) 0.2667(4) 0.1869(7) 0.034(3) Uani 1 1 d . . .
C4 C 1.0853(13) 0.2626(4) 0.2675(7) 0.033(3) Uani 1 1 d . A .
O5 O 1.1880(9) 0.2285(3) 0.1489(5) 0.039(2) Uani 1 1 d . A .
O6 O 1.0457(10) 0.2205(3) 0.2914(5) 0.047(2) Uani 1 1 d . . .
O7 O 1.1949(8) 0.4232(2) 0.1751(4) 0.0282(17) Uani 1 1 d . . .
O8 O 1.3514(8) 0.3706(2) 0.3131(4) 0.0261(17) Uani 1 1 d . . .
C9 C 1.3343(13) 0.4388(4) 0.2082(7) 0.027(3) Uani 1 1 d . . .
C10 C 1.4260(12) 0.4074(4) 0.2902(6) 0.020(2) Uani 1 1 d . . .
O11 O 1.3994(8) 0.4758(2) 0.1839(4) 0.0254(17) Uani 1 1 d . . .
O12 O 1.5622(8) 0.4227(2) 0.3260(5) 0.0290(18) Uani 1 1 d . . .
O13 O 0.9078(8) 0.3748(2) 0.1726(4) 0.0255(17) Uani 1 1 d . . .
O14 O 1.0655(8) 0.4171(2) 0.3226(4) 0.0269(17) Uani 1 1 d . . .
C15 C 0.8367(12) 0.4097(4) 0.2030(7) 0.027(3) Uani 1 1 d . . .
C16 C 0.9258(13) 0.4356(4) 0.2914(7) 0.025(3) Uani 1 1 d . . .
O17 O 0.7016(8) 0.4269(2) 0.1710(5) 0.0288(18) Uani 1 1 d . . .
O18 O 0.8617(8) 0.4704(2) 0.3225(4) 0.0260(17) Uani 1 1 d . . .
C19 C 0.6327(12) 0.5272(4) 0.4250(7) 0.033(3) Uani 1 1 d . . .
H19 H 0.6583 0.4929 0.4374 0.049 Uiso 1 1 calc R . .
N20 N 0.6141(9) 0.5434(3) 0.3411(6) 0.025(2) Uani 1 1 d . . .
C21 C 0.5753(12) 0.5925(4) 0.3235(7) 0.027(3) Uani 1 1 d . . .
C22 C 0.5452(12) 0.6257(4) 0.3890(7) 0.029(3) Uani 1 1 d . . .
H22 H 0.5131 0.6593 0.3745 0.043 Uiso 1 1 calc R . .
C23 C 0.5630(13) 0.6088(4) 0.4732(7) 0.032(3) Uani 1 1 d . . .
H23 H 0.5406 0.6302 0.5161 0.048 Uiso 1 1 calc R . .
C24 C 0.6160(12) 0.5584(4) 0.4934(7) 0.029(3) Uani 1 1 d . . .
H24 H 0.6392 0.5464 0.5510 0.044 Uiso 1 1 calc R . .
N25 N 0.5630(10) 0.6127(3) 0.2405(5) 0.029(2) Uani 1 1 d . . .
H25 H 0.5170 0.6421 0.2323 0.043 Uiso 1 1 calc R . .
C26 C 0.6104(13) 0.5945(4) 0.1684(7) 0.028(3) Uani 1 1 d . . .
N27 N 0.6452(10) 0.5460(3) 0.1594(6) 0.026(2) Uani 1 1 d . . .
C28 C 0.6856(15) 0.5322(4) 0.0849(7) 0.044(3) Uani 1 1 d . . .
H28 H 0.7084 0.4978 0.0779 0.065 Uiso 1 1 calc R . .
C29 C 0.6950(17) 0.5645(5) 0.0207(9) 0.058(4) Uani 1 1 d . . .
H29 H 0.7228 0.5527 -0.0294 0.087 Uiso 1 1 calc R . .
C30 C 0.6626(17) 0.6162(5) 0.0295(8) 0.057(4) Uani 1 1 d . . .
H30 H 0.6713 0.6397 -0.0138 0.086 Uiso 1 1 calc R . .
C31 C 0.6174(16) 0.6319(4) 0.1037(8) 0.050(4) Uani 1 1 d . . .
H31 H 0.5922 0.6661 0.1111 0.076 Uiso 1 1 calc R . .
O40A O 1.3552(16) 0.1073(5) 0.3485(9) 0.047(4) Uiso 0.621(9) 1 d PD A 1
C41A C 1.389(3) 0.1164(7) 0.4403(12) 0.056(7) Uiso 0.621(9) 1 d PD A 1
H41A H 1.4958 0.1056 0.4680 0.067 Uiso 0.621(9) 1 calc PR A 1
H41B H 1.3168 0.0974 0.4665 0.067 Uiso 0.621(9) 1 calc PR A 1
C42A C 1.371(2) 0.1729(7) 0.4528(15) 0.059(6) Uiso 0.621(9) 1 d PD A 1
H42A H 1.2649 0.1838 0.4245 0.071 Uiso 0.621(9) 1 calc PR A 1
H42B H 1.3915 0.1810 0.5150 0.071 Uiso 0.621(9) 1 calc PR A 1
O43A O 1.4816(15) 0.1985(5) 0.4145(9) 0.044(4) Uiso 0.621(9) 1 d PD A 1
C44A C 1.486(3) 0.2525(7) 0.4337(16) 0.066(8) Uiso 0.621(9) 1 d PD A 1
H44A H 1.5114 0.2582 0.4968 0.079 Uiso 0.621(9) 1 calc PR A 1
H44B H 1.3841 0.2681 0.4081 0.079 Uiso 0.621(9) 1 calc PR A 1
C45A C 1.610(2) 0.2750(8) 0.3942(11) 0.051(6) Uiso 0.621(9) 1 d PD A 1
H45A H 1.6248 0.3110 0.4096 0.061 Uiso 0.621(9) 1 calc PR A 1
H45B H 1.7092 0.2573 0.4165 0.061 Uiso 0.621(9) 1 calc PR A 1
O46A O 1.5600(15) 0.2693(5) 0.3005(8) 0.034(3) Uiso 0.621(9) 1 d PD A 1
C47A C 1.660(2) 0.2946(7) 0.2550(13) 0.042(6) Uiso 0.621(9) 1 d PD A 1
H47A H 1.7632 0.2783 0.2686 0.051 Uiso 0.621(9) 1 calc PR A 1
H47B H 1.6740 0.3302 0.2735 0.051 Uiso 0.621(9) 1 calc PR A 1
C48A C 1.589(3) 0.2919(7) 0.1586(13) 0.058(6) Uiso 0.621(9) 1 d PD A 1
H48A H 1.4801 0.3030 0.1460 0.069 Uiso 0.621(9) 1 calc PR A 1
H48B H 1.6458 0.3144 0.1275 0.069 Uiso 0.621(9) 1 calc PR A 1
O49A O 1.5976(15) 0.2404(4) 0.1305(9) 0.037(3) Uiso 0.621(9) 1 d PD A 1
C50A C 1.518(3) 0.2344(8) 0.0398(13) 0.065(7) Uiso 0.621(9) 1 d PD A 1
H50A H 1.5637 0.2567 0.0031 0.078 Uiso 0.621(9) 1 calc PR A 1
H50B H 1.4069 0.2428 0.0306 0.078 Uiso 0.621(9) 1 calc PR A 1
C51A C 1.538(3) 0.1797(7) 0.0187(15) 0.057(7) Uiso 0.621(9) 1 d PD A 1
H51A H 1.5042 0.1747 -0.0444 0.068 Uiso 0.621(9) 1 calc PR A 1
H51B H 1.6492 0.1707 0.0371 0.068 Uiso 0.621(9) 1 calc PR A 1
O52A O 1.4507(14) 0.1469(5) 0.0612(8) 0.043(4) Uiso 0.621(9) 1 d PD A 1
C53A C 1.479(2) 0.0940(6) 0.0500(13) 0.040(5) Uiso 0.621(9) 1 d PD A 1
H53A H 1.5893 0.0862 0.0740 0.048 Uiso 0.621(9) 1 calc PR A 1
H53B H 1.4521 0.0854 -0.0121 0.048 Uiso 0.621(9) 1 calc PR A 1
C54A C 1.379(2) 0.0636(8) 0.0968(10) 0.045(5) Uiso 0.621(9) 1 d PD A 1
H54A H 1.2691 0.0718 0.0730 0.054 Uiso 0.621(9) 1 calc PR A 1
H54B H 1.3938 0.0272 0.0882 0.054 Uiso 0.621(9) 1 calc PR A 1
O55A O 1.4231(14) 0.0755(4) 0.1875(8) 0.038(3) Uiso 0.621(9) 1 d PD A 1
C56A C 1.342(3) 0.0443(7) 0.2359(12) 0.036(7) Uiso 0.621(9) 1 d PD A 1
H56A H 1.3627 0.0084 0.2262 0.043 Uiso 0.621(9) 1 calc PR A 1
H56B H 1.2297 0.0501 0.2154 0.043 Uiso 0.621(9) 1 calc PR A 1
C57A C 1.394(2) 0.0561(6) 0.3325(11) 0.039(5) Uiso 0.621(9) 1 d PD A 1
H57A H 1.3419 0.0328 0.3648 0.047 Uiso 0.621(9) 1 calc PR A 1
H57B H 1.5065 0.0511 0.3528 0.047 Uiso 0.621(9) 1 calc PR A 1
O40B O 1.328(3) 0.0893(8) 0.2888(15) 0.051(6) Uiso 0.379(9) 1 d PD A 2
C41B C 1.341(4) 0.0824(12) 0.3798(17) 0.057(10) Uiso 0.379(9) 1 d PD A 2
H41C H 1.4419 0.0669 0.4069 0.069 Uiso 0.379(9) 1 calc PR A 2
H41D H 1.2587 0.0591 0.3878 0.069 Uiso 0.379(9) 1 calc PR A 2
C42B C 1.326(4) 0.1318(11) 0.423(3) 0.059(11) Uiso 0.379(9) 1 d PD A 2
H42C H 1.2212 0.1460 0.4004 0.071 Uiso 0.379(9) 1 calc PR A 2
H42D H 1.3416 0.1267 0.4861 0.071 Uiso 0.379(9) 1 calc PR A 2
O43B O 1.442(3) 0.1661(9) 0.4060(15) 0.056(7) Uiso 0.379(9) 1 d PD A 2
C44B C 1.428(4) 0.2143(11) 0.446(3) 0.077(13) Uiso 0.379(9) 1 d PD A 2
H44C H 1.4407 0.2099 0.5091 0.093 Uiso 0.379(9) 1 calc PR A 2
H44D H 1.3246 0.2289 0.4217 0.093 Uiso 0.379(9) 1 calc PR A 2
C45B C 1.554(4) 0.2496(11) 0.4294(17) 0.032(8) Uiso 0.379(9) 1 d PD A 2
H45C H 1.5466 0.2827 0.4564 0.039 Uiso 0.379(9) 1 calc PR A 2
H45D H 1.6570 0.2352 0.4555 0.039 Uiso 0.379(9) 1 calc PR A 2
O46B O 1.536(3) 0.2559(8) 0.3380(15) 0.046(6) Uiso 0.379(9) 1 d PD A 2
C47B C 1.650(4) 0.2878(12) 0.3139(19) 0.051(9) Uiso 0.379(9) 1 d PD A 2
H47C H 1.7508 0.2704 0.3279 0.061 Uiso 0.379(9) 1 calc PR A 2
H47D H 1.6608 0.3192 0.3484 0.061 Uiso 0.379(9) 1 calc PR A 2
C48B C 1.607(4) 0.3014(9) 0.2180(18) 0.027(7) Uiso 0.379(9) 1 d PD A 2
H48C H 1.5019 0.3158 0.2009 0.032 Uiso 0.379(9) 1 calc PR A 2
H48D H 1.6813 0.3260 0.2047 0.032 Uiso 0.379(9) 1 calc PR A 2
O49B O 1.615(3) 0.2535(8) 0.1734(15) 0.046(6) Uiso 0.379(9) 1 d PD A 2
C50B C 1.559(5) 0.2655(12) 0.0817(17) 0.063(11) Uiso 0.379(9) 1 d PD A 2
H50C H 1.6198 0.2935 0.0658 0.076 Uiso 0.379(9) 1 calc PR A 2
H50D H 1.4492 0.2759 0.0692 0.076 Uiso 0.379(9) 1 calc PR A 2
C51B C 1.576(4) 0.2185(11) 0.030(2) 0.052(10) Uiso 0.379(9) 1 d PD A 2
H51C H 1.5498 0.2263 -0.0320 0.063 Uiso 0.379(9) 1 calc PR A 2
H51D H 1.6841 0.2064 0.0470 0.063 Uiso 0.379(9) 1 calc PR A 2
O52B O 1.473(3) 0.1799(8) 0.0483(15) 0.046(6) Uiso 0.379(9) 1 d PD A 2
C53B C 1.497(4) 0.1323(9) 0.010(2) 0.056(10) Uiso 0.379(9) 1 d PD A 2
H53C H 1.6044 0.1209 0.0323 0.068 Uiso 0.379(9) 1 calc PR A 2
H53D H 1.4780 0.1362 -0.0538 0.068 Uiso 0.379(9) 1 calc PR A 2
C54B C 1.387(4) 0.0941(11) 0.0303(17) 0.048(10) Uiso 0.379(9) 1 d PD A 2
H54C H 1.2786 0.1057 0.0095 0.058 Uiso 0.379(9) 1 calc PR A 2
H54D H 1.3978 0.0615 0.0025 0.058 Uiso 0.379(9) 1 calc PR A 2
O55B O 1.426(3) 0.0886(9) 0.1236(15) 0.055(7) Uiso 0.379(9) 1 d PD A 2
C56B C 1.345(5) 0.0478(13) 0.156(2) 0.071(12) Uiso 0.379(9) 1 d PD A 2
H56C H 1.3717 0.0154 0.1327 0.085 Uiso 0.379(9) 1 calc PR A 2
H56D H 1.2318 0.0528 0.1341 0.085 Uiso 0.379(9) 1 calc PR A 2
C57B C 1.384(6) 0.0452(14) 0.254(2) 0.08(2) Uiso 0.379(9) 1 d PD A 2
H57C H 1.3366 0.0148 0.2723 0.101 Uiso 0.379(9) 1 calc PR A 2
H57D H 1.4974 0.0427 0.2762 0.101 Uiso 0.379(9) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N20 2.077(8) . ?
Co1 O18 2.081(7) . ?
Co1 O11 2.085(7) 1_455 ?
Co1 N27 2.114(8) . ?
Co1 O17 2.171(7) . ?
Co1 O12 2.225(7) 1_455 ?
Cr2 O1 1.947(7) . ?
Cr2 O2 1.964(7) . ?
Cr2 O13 1.986(7) . ?
Cr2 O7 1.995(7) . ?
Cr2 O8 2.001(7) . ?
Cr2 O14 2.001(7) . ?
K3 O5 2.670(8) . ?
K3 O46B 2.68(2) . ?
K3 O55A 2.697(12) . ?
K3 O40B 2.73(2) . ?
K3 O46A 2.754(12) . ?
K3 O52A 2.763(13) . ?
K3 O43B 2.77(2) . ?
K3 O49B 2.78(2) . ?
K3 O55B 2.80(2) . ?
K3 O40A 2.823(14) . ?
K3 O49A 2.835(13) . ?
K3 O43A 2.890(14) . ?
O1 C3 1.316(12) . ?
O2 C4 1.277(12) . ?
C3 O5 1.221(12) . ?
C3 C4 1.545(16) . ?
C4 O6 1.234(13) . ?
O7 C9 1.270(12) . ?
O8 C10 1.260(11) . ?
C9 O11 1.226(12) . ?
C9 C10 1.568(13) . ?
C10 O12 1.252(11) . ?
O11 Co1 2.085(7) 1_655 ?
O12 Co1 2.225(7) 1_655 ?
O13 C15 1.258(12) . ?
O14 C16 1.295(12) . ?
C15 O17 1.249(11) . ?
C15 C16 1.567(14) . ?
C16 O18 1.225(12) . ?
C19 N20 1.351(13) . ?
C19 C24 1.380(14) . ?
N20 C21 1.335(12) . ?
C21 N25 1.382(13) . ?
C21 C22 1.414(14) . ?
C22 C23 1.362(14) . ?
C23 C24 1.402(14) . ?
N25 C26 1.378(13) . ?
C26 N27 1.316(12) . ?
C26 C31 1.417(15) . ?
N27 C28 1.348(13) . ?
C28 C29 1.328(16) . ?
C29 C30 1.388(17) . ?
C30 C31 1.378(16) . ?
O40A C57A 1.413(15) . ?
O40A C41A 1.415(16) . ?
C41A C42A 1.497(17) . ?
C42A O43A 1.420(16) . ?
O43A C44A 1.436(16) . ?
C44A C45A 1.495(18) . ?
C45A O46A 1.434(16) . ?
O46A C47A 1.421(16) . ?
C47A C48A 1.489(17) . ?
C48A O49A 1.420(16) . ?
O49A C50A 1.431(16) . ?
C50A C51A 1.484(17) . ?
C51A O52A 1.416(16) . ?
O52A C53A 1.417(15) . ?
C53A C54A 1.493(17) . ?
C54A O55A 1.412(15) . ?
O55A C56A 1.413(16) . ?
C56A C57A 1.501(17) . ?
O40B C57B 1.41(2) . ?
O40B C41B 1.415(19) . ?
C41B C42B 1.476(19) . ?
C42B O43B 1.431(19) . ?
O43B C44B 1.425(19) . ?
C44B C45B 1.505(19) . ?
C45B O46B 1.412(18) . ?
O46B C47B 1.419(19) . ?
C47B C48B 1.500(19) . ?
C48B O49B 1.438(18) . ?
O49B C50B 1.434(19) . ?
C50B C51B 1.491(19) . ?
C51B O52B 1.423(19) . ?
O52B C53B 1.417(19) . ?
C53B C54B 1.475(19) . ?
C54B O55B 1.424(18) . ?
O55B C56B 1.436(19) . ?
C56B C57B 1.49(2) . ?

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
N20 Co1 O18 90.3(3) . . ?
N20 Co1 O11 101.9(3) . 1_455 ?
O18 Co1 O11 159.7(3) . 1_455 ?
N20 Co1 N27 88.5(3) . . ?
O18 Co1 N27 108.8(3) . . ?
O11 Co1 N27 88.0(3) 1_455 . ?
N20 Co1 O17 168.9(3) . . ?
O18 Co1 O17 78.6(3) . . ?
O11 Co1 O17 89.0(3) 1_455 . ?
N27 Co1 O17 94.1(3) . . ?
N20 Co1 O12 95.0(3) . 1_455 ?
O18 Co1 O12 85.0(3) . 1_455 ?
O11 Co1 O12 77.9(3) 1_455 1_455 ?
N27 Co1 O12 165.8(3) . 1_455 ?
O17 Co1 O12 85.1(2) . 1_455 ?
O1 Cr2 O2 83.3(3) . . ?
O1 Cr2 O13 93.4(3) . . ?
O2 Cr2 O13 92.8(3) . . ?
O1 Cr2 O7 92.4(3) . . ?
O2 Cr2 O7 175.3(3) . . ?
O13 Cr2 O7 89.4(3) . . ?
O1 Cr2 O8 93.8(3) . . ?
O2 Cr2 O8 95.4(3) . . ?
O13 Cr2 O8 169.6(3) . . ?
O7 Cr2 O8 82.8(3) . . ?
O1 Cr2 O14 176.4(3) . . ?
O2 Cr2 O14 94.8(3) . . ?
O13 Cr2 O14 83.6(3) . . ?
O7 Cr2 O14 89.6(3) . . ?
O8 Cr2 O14 89.4(3) . . ?
O5 K3 O46B 89.4(5) . . ?
O5 K3 O55A 112.3(3) . . ?
O46B K3 O55A 154.5(5) . . ?
O5 K3 O40B 104.2(5) . . ?
O46B K3 O40B 120.5(7) . . ?
O55A K3 O40B 43.1(6) . . ?
O5 K3 O46A 85.6(3) . . ?
O46B K3 O46A 15.9(5) . . ?
O55A K3 O46A 162.0(4) . . ?
O40B K3 O46A 136.4(6) . . ?
O5 K3 O52A 84.0(3) . . ?
O46B K3 O52A 138.2(6) . . ?
O55A K3 O52A 60.9(4) . . ?
O40B K3 O52A 101.1(5) . . ?
O46A K3 O52A 122.3(4) . . ?
O5 K3 O43B 108.2(5) . . ?
O46B K3 O43B 61.1(7) . . ?
O55A K3 O43B 97.9(5) . . ?
O40B K3 O43B 59.6(7) . . ?
O46A K3 O43B 77.0(5) . . ?
O52A K3 O43B 158.7(5) . . ?
O5 K3 O49B 86.0(5) . . ?
O46B K3 O49B 62.5(7) . . ?
O55A K3 O49B 129.5(5) . . ?
O40B K3 O49B 169.1(6) . . ?
O46A K3 O49B 46.8(5) . . ?
O52A K3 O49B 75.9(5) . . ?
O43B K3 O49B 121.3(7) . . ?
O5 K3 O55B 102.2(5) . . ?
O46B K3 O55B 166.5(7) . . ?
O55A K3 O55B 22.2(5) . . ?
O40B K3 O55B 63.6(7) . . ?
O46A K3 O55B 156.5(5) . . ?
O52A K3 O55B 38.8(5) . . ?
O43B K3 O55B 120.1(6) . . ?
O49B K3 O55B 111.0(6) . . ?
O5 K3 O40A 107.6(3) . . ?
O46B K3 O40A 99.4(6) . . ?
O55A K3 O40A 62.2(4) . . ?
O40B K3 O40A 21.1(5) . . ?
O46A K3 O40A 115.3(4) . . ?
O52A K3 O40A 121.9(4) . . ?
O43B K3 O40A 38.5(6) . . ?
O49B K3 O40A 157.8(5) . . ?
O55B K3 O40A 83.8(5) . . ?
O5 K3 O49A 83.7(3) . . ?
O46B K3 O49A 77.3(5) . . ?
O55A K3 O49A 116.8(4) . . ?
O40B K3 O49A 160.0(5) . . ?
O46A K3 O49A 61.6(4) . . ?
O52A K3 O49A 61.0(4) . . ?
O43B K3 O49A 136.0(6) . . ?
O49B K3 O49A 15.0(4) . . ?
O55B K3 O49A 96.9(5) . . ?
O40A K3 O49A 168.3(4) . . ?
O5 K3 O43A 104.4(3) . . ?
O46B K3 O43A 42.8(6) . . ?
O55A K3 O43A 115.3(4) . . ?
O40B K3 O43A 77.9(5) . . ?
O46A K3 O43A 58.6(4) . . ?
O52A K3 O43A 171.6(4) . . ?
O43B K3 O43A 18.3(4) . . ?
O49B K3 O43A 103.5(5) . . ?
O55B K3 O43A 137.4(5) . . ?
O40A K3 O43A 56.7(4) . . ?
O49A K3 O43A 118.5(4) . . ?
C3 O1 Cr2 113.7(7) . . ?
C4 O2 Cr2 114.7(8) . . ?
O5 C3 O1 124.4(11) . . ?
O5 C3 C4 121.7(10) . . ?
O1 C3 C4 113.9(9) . . ?
O5 C3 K3 44.8(5) . . ?
O1 C3 K3 124.9(7) . . ?
C4 C3 K3 102.6(6) . . ?
O6 C4 O2 125.5(11) . . ?
O6 C4 C3 120.6(9) . . ?
O2 C4 C3 113.9(10) . . ?
C3 O5 K3 116.4(6) . . ?
C9 O7 Cr2 113.5(6) . . ?
C10 O8 Cr2 113.2(6) . . ?
O11 C9 O7 126.6(9) . . ?
O11 C9 C10 118.7(10) . . ?
O7 C9 C10 114.7(9) . . ?
O12 C10 O8 128.1(9) . . ?
O12 C10 C9 116.3(9) . . ?
O8 C10 C9 115.6(9) . . ?
C9 O11 Co1 115.4(6) . 1_655 ?
C10 O12 Co1 111.2(6) . 1_655 ?
C15 O13 Cr2 112.4(6) . . ?
C16 O14 Cr2 112.9(6) . . ?
O17 C15 O13 127.8(10) . . ?
O17 C15 C16 114.8(10) . . ?
O13 C15 C16 117.4(9) . . ?
O18 C16 O14 127.3(9) . . ?
O18 C16 C15 119.5(10) . . ?
O14 C16 C15 113.2(9) . . ?
C15 O17 Co1 113.0(7) . . ?
C16 O18 Co1 114.1(6) . . ?
N20 C19 C24 124.2(10) . . ?
C21 N20 C19 117.6(9) . . ?
C21 N20 Co1 126.5(7) . . ?
C19 N20 Co1 115.7(7) . . ?
N20 C21 N25 121.1(9) . . ?
N20 C21 C22 121.2(9) . . ?
N25 C21 C22 117.7(9) . . ?
C23 C22 C21 120.5(9) . . ?
C22 C23 C24 118.3(10) . . ?
C19 C24 C23 117.8(10) . . ?
C26 N25 C21 132.1(9) . . ?
N27 C26 N25 122.7(9) . . ?
N27 C26 C31 122.2(10) . . ?
N25 C26 C31 115.1(10) . . ?
C26 N27 C28 117.6(9) . . ?
C26 N27 Co1 125.1(7) . . ?
C28 N27 Co1 117.3(7) . . ?
C29 C28 N27 124.5(11) . . ?
C28 C29 C30 119.1(12) . . ?
C31 C30 C29 118.6(12) . . ?
C30 C31 C26 118.0(11) . . ?
C57A O40A C41A 109.8(14) . . ?
C57A O40A K3 111.4(11) . . ?
C41A O40A K3 122.6(11) . . ?
O40A C41A C42A 107.1(16) . . ?
O43A C42A C41A 107.6(16) . . ?
C42A O43A C44A 110.8(15) . . ?
C42A O43A K3 113.9(12) . . ?
C44A O43A K3 113.5(12) . . ?
O43A C44A C45A 106.2(17) . . ?
O46A C45A C44A 108.2(17) . . ?
C47A O46A C45A 113.2(14) . . ?
C47A O46A K3 114.8(10) . . ?
C45A O46A K3 119.5(10) . . ?
O46A C47A C48A 109.2(16) . . ?
O49A C48A C47A 108.6(16) . . ?
C48A O49A C50A 111.1(14) . . ?
C48A O49A K3 108.7(12) . . ?
C50A O49A K3 107.5(12) . . ?
O49A C50A C51A 105.6(17) . . ?
O49A C50A K3 49.8(9) . . ?
C51A C50A K3 80.3(12) . . ?
O52A C51A C50A 111.4(18) . . ?
C51A O52A C53A 113.4(14) . . ?
C51A O52A K3 115.1(11) . . ?
C53A O52A K3 115.4(10) . . ?
O52A C53A C54A 108.3(15) . . ?
O55A C54A C53A 109.3(15) . . ?
C56A O55A C54A 111.5(13) . . ?
C56A O55A K3 116.0(10) . . ?
C54A O55A K3 116.4(11) . . ?
O55A C56A C57A 111.0(16) . . ?
O55A C56A K3 43.0(7) . . ?
C57A C56A K3 79.2(9) . . ?
O40A C57A C56A 110.3(14) . . ?
C57B O40B C41B 110(2) . . ?
C57B O40B K3 111(2) . . ?
C41B O40B K3 120.2(19) . . ?
O40B C41B C42B 111(3) . . ?
O43B C42B C41B 108(3) . . ?
C44B O43B C42B 109(2) . . ?
C44B O43B K3 112(2) . . ?
C42B O43B K3 115(2) . . ?
O43B C44B C45B 108(3) . . ?
O46B C45B C44B 110(3) . . ?
C45B O46B C47B 115(2) . . ?
C45B O46B K3 119.6(16) . . ?
C47B O46B K3 114.1(19) . . ?
O46B C47B C48B 113(2) . . ?
O46B C47B K3 44.2(14) . . ?
C48B C47B K3 80.8(15) . . ?
O49B C48B C47B 105(2) . . ?
C50B O49B C48B 105(2) . . ?
C50B O49B K3 113.4(19) . . ?
C48B O49B K3 112.4(16) . . ?
O49B C50B C51B 108(3) . . ?
O52B C51B C50B 109(3) . . ?
C53B O52B C51B 112(2) . . ?
C53B O52B K3 116.3(19) . . ?
C51B O52B K3 115.1(17) . . ?
O52B C53B C54B 109(2) . . ?
O55B C54B C53B 107(3) . . ?
C54B O55B C56B 115(2) . . ?
C54B O55B K3 119.6(17) . . ?
C56B O55B K3 111(2) . . ?
O55B C56B C57B 113(3) . . ?
O40B C57B C56B 110(3) . . ?
O40B C57B K3 47.2(18) . . ?
C56B C57B K3 81(2) . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.913
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.122

# Attachment '4.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 733454'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H33 Co Fe K N3 O18'
_chemical_formula_sum            'C28 H33 Co Fe K N3 O18'
_chemical_formula_weight         853.45

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'
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'
K K 0.2009 0.2494 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.8190(18)
_cell_length_b                   26.198(5)
_cell_length_c                   15.739(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.39(3)
_cell_angle_gamma                90.00
_cell_volume                     3537.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      23.41

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_T_max  0.8998
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14738
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         23.41
_reflns_number_total             5042
_reflns_number_gt                3324
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.All non-hydrogen atoms were
refined anisotropically except those in the disordered crown ether rings.
The atomic positions of the oxygen and carbon atoms in the disordered crown
ether molecules were refined with strong restraints in order to maintain
a chemically sensible model (data quality was insufficient to enable free refinement
of the rings without distortion).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0754P)²+4.3844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5042
_refine_ls_number_parameters     452
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1777
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36934(9) 0.01515(3) 0.74827(5) 0.0486(3) Uani 1 1 d . . .
Fe2 Fe -0.12664(9) 0.13784(3) 0.75450(5) 0.0485(3) Uani 1 1 d . . .
K3 K -0.4410(2) 0.32575(6) 0.76781(11) 0.0853(5) Uani 1 1 d . A .
O4 O 0.5998(4) 0.02682(15) 0.8147(3) 0.0552(10) Uani 1 1 d . . .
O5 O 0.0953(4) 0.12521(14) 0.8259(3) 0.0539(10) Uani 1 1 d . . .
O6 O 0.4448(5) 0.07683(14) 0.6721(3) 0.0535(10) Uani 1 1 d . . .
O7 O -0.0542(4) 0.08618(14) 0.6752(2) 0.0505(9) Uani 1 1 d . . .
O8 O 0.6505(5) 0.12841(14) 0.6820(2) 0.0513(9) Uani 1 1 d . . .
O9 O 0.3010(5) 0.07469(14) 0.8267(3) 0.0545(10) Uani 1 1 d . . .
O10 O 0.1440(4) 0.03217(14) 0.6765(2) 0.0540(10) Uani 1 1 d . . .
O11 O 0.7990(5) 0.08072(14) 0.8242(3) 0.0546(10) Uani 1 1 d . . .
O12 O -0.1693(5) 0.18999(15) 0.8355(3) 0.0634(11) Uani 1 1 d . A .
O13 O -0.0790(5) 0.19821(15) 0.6916(3) 0.0673(12) Uani 1 1 d . . .
C14 C 0.6660(7) 0.0639(2) 0.7898(4) 0.0465(13) Uani 1 1 d . . .
C16 C 0.5766(7) 0.0919(2) 0.7070(3) 0.0450(13) Uani 1 1 d . . .
N17 N 0.3879(5) -0.04176(16) 0.6603(3) 0.0472(11) Uani 1 1 d . . .
N15 N 0.4435(7) -0.10977(19) 0.7610(3) 0.0703(15) Uani 1 1 d . . .
H015 H 0.4891 -0.1390 0.7690 0.105 Uiso 1 1 calc R . .
O18 O -0.1843(6) 0.27377(19) 0.8484(4) 0.0988(17) Uani 1 1 d . A .
C19 C 0.1687(7) 0.0906(2) 0.7947(4) 0.0483(14) Uani 1 1 d . . .
C20 C 0.3826(8) -0.0584(2) 0.5096(4) 0.0684(18) Uani 1 1 d . . .
H20 H 0.3627 -0.0467 0.4523 0.103 Uiso 1 1 calc R . .
C21 C 0.0798(7) 0.0676(2) 0.7081(4) 0.0461(13) Uani 1 1 d . . .
N22 N 0.3575(6) -0.04295(17) 0.8387(3) 0.0528(12) Uani 1 1 d . . .
C23 C 0.3634(8) -0.0270(2) 0.5753(4) 0.0591(16) Uani 1 1 d . . .
H23 H 0.3318 0.0064 0.5613 0.089 Uiso 1 1 calc R . .
O25 O -0.0544(8) 0.28272(19) 0.7056(4) 0.110(2) Uani 1 1 d . . .
C26 C 0.4287(7) -0.0903(2) 0.6782(4) 0.0525(14) Uani 1 1 d . . .
C28 C 0.3227(9) -0.0282(3) 0.9137(4) 0.076(2) Uani 1 1 d . . .
H28 H 0.2964 0.0058 0.9195 0.114 Uiso 1 1 calc R . .
C29 C 0.3989(7) -0.0913(2) 0.8332(4) 0.0579(15) Uani 1 1 d . . .
C30 C 0.4558(8) -0.1242(2) 0.6139(4) 0.0660(17) Uani 1 1 d . . .
H30 H 0.4897 -0.1573 0.6291 0.099 Uiso 1 1 calc R . .
C31 C 0.4325(8) -0.1084(2) 0.5299(4) 0.0699(18) Uani 1 1 d . . .
H31 H 0.4493 -0.1305 0.4866 0.105 Uiso 1 1 calc R . .
C34 C 0.3239(11) -0.0605(3) 0.9813(5) 0.092(3) Uani 1 1 d . . .
H34 H 0.2981 -0.0484 1.0317 0.139 Uiso 1 1 calc R . .
C36 C -0.0896(8) 0.2414(3) 0.7293(4) 0.0649(17) Uani 1 1 d . A .
C37 C -0.1537(7) 0.2361(2) 0.8102(5) 0.0667(18) Uani 1 1 d . . .
C45 C 0.3620(13) -0.1096(4) 0.9755(6) 0.114(3) Uani 1 1 d . . .
H45 H 0.3613 -0.1319 1.0212 0.170 Uiso 1 1 calc R . .
C47 C 0.4026(11) -0.1266(3) 0.9007(5) 0.093(3) Uani 1 1 d . . .
H47 H 0.4314 -0.1604 0.8952 0.140 Uiso 1 1 calc R . .
O61A O -0.5566(11) 0.2328(4) 0.7007(6) 0.086(3) Uiso 0.588(8) 1 d PD A 1
C62A C -0.6124(17) 0.2285(6) 0.6079(9) 0.100(5) Uiso 0.588(8) 1 d PD A 1
H62A H -0.7095 0.2471 0.5890 0.149 Uiso 0.588(8) 1 calc PR A 1
H62B H -0.6312 0.1930 0.5915 0.149 Uiso 0.588(8) 1 calc PR A 1
C63A C -0.489(2) 0.2507(6) 0.5652(11) 0.108(6) Uiso 0.588(8) 1 d PD A 1
H63A H -0.3871 0.2361 0.5903 0.162 Uiso 0.588(8) 1 calc PR A 1
H63B H -0.5146 0.2445 0.5027 0.162 Uiso 0.588(8) 1 calc PR A 1
O64A O -0.4905(13) 0.3035(4) 0.5832(7) 0.103(3) Uiso 0.588(8) 1 d PD A 1
C65A C -0.3803(19) 0.3298(6) 0.5450(12) 0.114(5) Uiso 0.588(8) 1 d PD A 1
H65A H -0.3973 0.3216 0.4834 0.172 Uiso 0.588(8) 1 calc PR A 1
H65B H -0.2747 0.3203 0.5738 0.172 Uiso 0.588(8) 1 calc PR A 1
C66A C -0.406(2) 0.3853(6) 0.5570(10) 0.117(6) Uiso 0.588(8) 1 d PD A 1
H66A H -0.3436 0.4054 0.5262 0.175 Uiso 0.588(8) 1 calc PR A 1
H66B H -0.5150 0.3938 0.5340 0.175 Uiso 0.588(8) 1 calc PR A 1
O67A O -0.3622(12) 0.3960(4) 0.6487(8) 0.099(3) Uiso 0.588(8) 1 d PD A 1
C68A C -0.4019(18) 0.4464(5) 0.6695(10) 0.100(5) Uiso 0.588(8) 1 d PD A 1
H68A H -0.5143 0.4505 0.6539 0.150 Uiso 0.588(8) 1 calc PR A 1
H68B H -0.3569 0.4709 0.6362 0.150 Uiso 0.588(8) 1 calc PR A 1
C69A C -0.342(2) 0.4560(6) 0.7650(10) 0.091(6) Uiso 0.588(8) 1 d PD A 1
H69A H -0.2322 0.4474 0.7823 0.137 Uiso 0.588(8) 1 calc PR A 1
H69B H -0.3537 0.4919 0.7776 0.137 Uiso 0.588(8) 1 calc PR A 1
O70A O -0.4252(11) 0.4265(3) 0.8113(6) 0.087(3) Uiso 0.588(8) 1 d PD A 1
C71A C -0.3787(18) 0.4380(6) 0.9017(9) 0.095(4) Uiso 0.588(8) 1 d PD A 1
H71A H -0.3910 0.4742 0.9115 0.142 Uiso 0.588(8) 1 calc PR A 1
H71B H -0.2703 0.4289 0.9244 0.142 Uiso 0.588(8) 1 calc PR A 1
C72A C -0.480(2) 0.4078(5) 0.9450(11) 0.104(5) Uiso 0.588(8) 1 d PD A 1
H72A H -0.4580 0.4162 1.0067 0.156 Uiso 0.588(8) 1 calc PR A 1
H72B H -0.5885 0.4158 0.9196 0.156 Uiso 0.588(8) 1 calc PR A 1
O73A O -0.4520(11) 0.3542(4) 0.9340(6) 0.093(3) Uiso 0.588(8) 1 d PD A 1
C74A C -0.533(2) 0.3211(6) 0.9785(12) 0.115(6) Uiso 0.588(8) 1 d PD A 1
H74A H -0.6427 0.3304 0.9644 0.173 Uiso 0.588(8) 1 calc PR A 1
H74B H -0.4939 0.3255 1.0409 0.173 Uiso 0.588(8) 1 calc PR A 1
C75A C -0.518(2) 0.2667(6) 0.9559(10) 0.103(5) Uiso 0.588(8) 1 d PD A 1
H75A H -0.4088 0.2573 0.9654 0.154 Uiso 0.588(8) 1 calc PR A 1
H75B H -0.5667 0.2449 0.9916 0.154 Uiso 0.588(8) 1 calc PR A 1
O76A O -0.5928(12) 0.2616(4) 0.8670(8) 0.093(3) Uiso 0.588(8) 1 d PD A 1
C77A C -0.588(2) 0.2105(6) 0.8385(11) 0.107(5) Uiso 0.588(8) 1 d PD A 1
H77A H -0.6457 0.1888 0.8700 0.160 Uiso 0.588(8) 1 calc PR A 1
H77B H -0.4813 0.1986 0.8506 0.160 Uiso 0.588(8) 1 calc PR A 1
C78A C -0.6592(18) 0.2069(6) 0.7422(10) 0.088(4) Uiso 0.588(8) 1 d PD A 1
H78A H -0.6701 0.1716 0.7237 0.132 Uiso 0.588(8) 1 calc PR A 1
H78B H -0.7613 0.2229 0.7281 0.132 Uiso 0.588(8) 1 calc PR A 1
O61B O -0.5370(18) 0.2443(6) 0.6588(12) 0.107(5) Uiso 0.412(8) 1 d PD A 2
C62B C -0.564(3) 0.2535(9) 0.5687(14) 0.101(7) Uiso 0.412(8) 1 d PD A 2
H62C H -0.6657 0.2687 0.5478 0.151 Uiso 0.412(8) 1 calc PR A 2
H62D H -0.5613 0.2215 0.5380 0.151 Uiso 0.412(8) 1 calc PR A 2
C63B C -0.438(3) 0.2892(9) 0.5506(19) 0.132(9) Uiso 0.412(8) 1 d PD A 2
H63C H -0.3361 0.2745 0.5733 0.198 Uiso 0.412(8) 1 calc PR A 2
H63D H -0.4525 0.2940 0.4882 0.198 Uiso 0.412(8) 1 calc PR A 2
O64B O -0.450(2) 0.3371(7) 0.5917(11) 0.125(6) Uiso 0.412(8) 1 d PD A 2
C65B C -0.338(3) 0.3732(9) 0.5759(18) 0.115(9) Uiso 0.412(8) 1 d PD A 2
H65C H -0.3505 0.3779 0.5136 0.172 Uiso 0.412(8) 1 calc PR A 2
H65D H -0.2336 0.3607 0.6002 0.172 Uiso 0.412(8) 1 calc PR A 2
C66B C -0.363(4) 0.4228(10) 0.6177(14) 0.143(11) Uiso 0.412(8) 1 d PD A 2
H66C H -0.2890 0.4481 0.6074 0.214 Uiso 0.412(8) 1 calc PR A 2
H66D H -0.4676 0.4354 0.5940 0.214 Uiso 0.412(8) 1 calc PR A 2
O67B O -0.3404(19) 0.4131(6) 0.7083(11) 0.112(5) Uiso 0.412(8) 1 d PD A 2
C68B C -0.392(4) 0.4558(10) 0.7490(14) 0.113(12) Uiso 0.412(8) 1 d PD A 2
H68C H -0.5051 0.4574 0.7329 0.170 Uiso 0.412(8) 1 calc PR A 2
H68D H -0.3519 0.4869 0.7289 0.170 Uiso 0.412(8) 1 calc PR A 2
C69B C -0.338(2) 0.4520(7) 0.8464(13) 0.092(6) Uiso 0.412(8) 1 d PD A 2
H69C H -0.2271 0.4445 0.8626 0.137 Uiso 0.412(8) 1 calc PR A 2
H69D H -0.3558 0.4840 0.8736 0.137 Uiso 0.412(8) 1 calc PR A 2
O70B O -0.4244(19) 0.4118(6) 0.8744(12) 0.112(5) Uiso 0.412(8) 1 d PD A 2
C71B C -0.398(4) 0.4037(10) 0.9636(15) 0.128(10) Uiso 0.412(8) 1 d PD A 2
H71C H -0.4074 0.4360 0.9921 0.192 Uiso 0.412(8) 1 calc PR A 2
H71D H -0.2916 0.3917 0.9849 0.192 Uiso 0.412(8) 1 calc PR A 2
C72B C -0.507(3) 0.3660(9) 0.9888(19) 0.142(10) Uiso 0.412(8) 1 d PD A 2
H72C H -0.4850 0.3617 1.0517 0.213 Uiso 0.412(8) 1 calc PR A 2
H72D H -0.6143 0.3765 0.9679 0.213 Uiso 0.412(8) 1 calc PR A 2
O73B O -0.476(2) 0.3206(7) 0.9474(13) 0.125(6) Uiso 0.412(8) 1 d PD A 2
C74B C -0.585(3) 0.2837(10) 0.9574(19) 0.135(10) Uiso 0.412(8) 1 d PD A 2
H74C H -0.6897 0.2966 0.9343 0.202 Uiso 0.412(8) 1 calc PR A 2
H74D H -0.5740 0.2765 1.0190 0.202 Uiso 0.412(8) 1 calc PR A 2
C75B C -0.563(3) 0.2360(9) 0.9111(14) 0.117(8) Uiso 0.412(8) 1 d PD A 2
H75C H -0.4536 0.2264 0.9241 0.175 Uiso 0.412(8) 1 calc PR A 2
H75D H -0.6224 0.2083 0.9280 0.175 Uiso 0.412(8) 1 calc PR A 2
O76B O -0.6169(19) 0.2475(6) 0.8211(11) 0.108(5) Uiso 0.412(8) 1 d PD A 2
C77B C -0.602(3) 0.2006(7) 0.7786(14) 0.088(6) Uiso 0.412(8) 1 d PD A 2
H77C H -0.6698 0.1747 0.7942 0.132 Uiso 0.412(8) 1 calc PR A 2
H77D H -0.4956 0.1884 0.7937 0.132 Uiso 0.412(8) 1 calc PR A 2
C78B C -0.652(3) 0.2136(9) 0.6813(15) 0.115(8) Uiso 0.412(8) 1 d PD A 2
H78C H -0.6655 0.1825 0.6469 0.172 Uiso 0.412(8) 1 calc PR A 2
H78D H -0.7510 0.2317 0.6693 0.172 Uiso 0.412(8) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N17 2.067(4) . ?
Co1 O4 2.081(4) . ?
Co1 O10 2.094(4) . ?
Co1 N22 2.103(5) . ?
Co1 O9 2.160(4) . ?
Co1 O6 2.204(4) . ?
Fe2 O13 1.963(4) . ?
Fe2 O12 1.964(4) . ?
Fe2 O7 2.041(4) . ?
Fe2 O5 2.046(4) . ?
Fe2 O8 2.046(4) 1_455 ?
Fe2 O11 2.051(4) 1_455 ?
K3 O18 2.694(6) . ?
K3 O67B 2.699(16) . ?
K3 O70A 2.723(9) . ?
K3 O73A 2.743(10) . ?
K3 O61B 2.745(16) . ?
K3 O61A 2.754(10) . ?
K3 O64B 2.772(17) . ?
K3 O70B 2.794(18) . ?
K3 O76B 2.814(16) . ?
K3 O67A 2.826(11) . ?
K3 O76A 2.833(11) . ?
K3 O64A 2.896(12) . ?
O4 C14 1.243(7) . ?
O5 C19 1.277(6) . ?
O6 C16 1.230(6) . ?
O7 C21 1.271(7) . ?
O8 C16 1.270(6) . ?
O8 Fe2 2.046(4) 1_655 ?
O9 C19 1.231(7) . ?
O10 C21 1.250(6) . ?
O11 C14 1.252(7) . ?
O11 Fe2 2.051(4) 1_655 ?
O12 C37 1.290(8) . ?
O13 C36 1.291(8) . ?
C14 C16 1.543(8) . ?
N17 C26 1.335(7) . ?
N17 C23 1.360(7) . ?
N15 C29 1.374(8) . ?
N15 C26 1.376(7) . ?
O18 C37 1.218(7) . ?
C19 C21 1.529(8) . ?
C20 C23 1.362(8) . ?
C20 C31 1.396(8) . ?
N22 C29 1.325(7) . ?
N22 C28 1.343(8) . ?
O25 C36 1.210(8) . ?
C26 C30 1.407(8) . ?
C28 C34 1.357(10) . ?
C29 C47 1.404(9) . ?
C30 C31 1.356(9) . ?
C34 C45 1.338(11) . ?
C36 C37 1.513(10) . ?
C45 C47 1.382(11) . ?
O61A C78A 1.407(14) . ?
O61A C62A 1.433(14) . ?
C62A C63A 1.524(16) . ?
C63A O64A 1.413(14) . ?
O64A C65A 1.432(14) . ?
C65A C66A 1.490(16) . ?
C66A O67A 1.432(14) . ?
O67A C68A 1.423(14) . ?
C68A C69A 1.496(15) . ?
C69A O70A 1.383(14) . ?
O70A C71A 1.419(14) . ?
C71A C72A 1.473(15) . ?
C72A O73A 1.445(14) . ?
O73A C74A 1.409(15) . ?
C74A C75A 1.483(16) . ?
C75A O76A 1.408(14) . ?
O76A C77A 1.416(14) . ?
C77A C78A 1.502(15) . ?
O61B C62B 1.404(17) . ?
O61B C78B 1.405(18) . ?
C62B C63B 1.524(18) . ?
C63B O64B 1.424(18) . ?
O64B C65B 1.426(17) . ?
C65B C66B 1.496(18) . ?
C66B O67B 1.416(18) . ?
O67B C68B 1.417(18) . ?
C68B C69B 1.501(18) . ?
C69B O70B 1.429(17) . ?
O70B C71B 1.384(17) . ?
C71B C72B 1.495(19) . ?
C72B O73B 1.411(18) . ?
O73B C74B 1.400(18) . ?
C74B C75B 1.482(18) . ?
C75B O76B 1.419(17) . ?
O76B C77B 1.418(16) . ?
C77B C78B 1.530(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N17 Co1 O4 102.88(17) . . ?
N17 Co1 O10 90.25(16) . . ?
O4 Co1 O10 159.06(16) . . ?
N17 Co1 N22 87.45(18) . . ?
O4 Co1 N22 87.83(17) . . ?
O10 Co1 N22 109.26(17) . . ?
N17 Co1 O9 168.43(17) . . ?
O4 Co1 O9 88.64(16) . . ?
O10 Co1 O9 78.40(15) . . ?
N22 Co1 O9 94.12(17) . . ?
N17 Co1 O6 94.82(16) . . ?
O4 Co1 O6 77.45(15) . . ?
O10 Co1 O6 85.33(15) . . ?
N22 Co1 O6 165.25(17) . . ?
O9 Co1 O6 86.58(15) . . ?
O13 Fe2 O12 82.12(19) . . ?
O13 Fe2 O7 95.26(17) . . ?
O12 Fe2 O7 172.95(17) . . ?
O13 Fe2 O5 96.78(17) . . ?
O12 Fe2 O5 93.36(17) . . ?
O7 Fe2 O5 80.41(15) . . ?
O13 Fe2 O8 96.08(17) . 1_455 ?
O12 Fe2 O8 98.20(17) . 1_455 ?
O7 Fe2 O8 88.57(15) . 1_455 ?
O5 Fe2 O8 163.75(15) . 1_455 ?
O13 Fe2 O11 172.03(17) . 1_455 ?
O12 Fe2 O11 91.54(17) . 1_455 ?
O7 Fe2 O11 91.58(16) . 1_455 ?
O5 Fe2 O11 88.39(16) . 1_455 ?
O8 Fe2 O11 79.96(15) 1_455 1_455 ?
O18 K3 O67B 106.5(4) . . ?
O18 K3 O70A 112.5(2) . . ?
O67B K3 O70A 42.6(4) . . ?
O18 K3 O73A 84.2(2) . . ?
O67B K3 O73A 100.8(4) . . ?
O70A K3 O73A 60.6(3) . . ?
O18 K3 O61B 90.3(4) . . ?
O67B K3 O61B 121.4(5) . . ?
O70A K3 O61B 154.3(4) . . ?
O73A K3 O61B 137.1(4) . . ?
O18 K3 O61A 86.0(2) . . ?
O67B K3 O61A 137.6(4) . . ?
O70A K3 O61A 161.2(3) . . ?
O73A K3 O61A 120.9(3) . . ?
O61B K3 O61A 16.3(3) . . ?
O18 K3 O64B 110.5(4) . . ?
O67B K3 O64B 59.8(5) . . ?
O70A K3 O64B 97.8(4) . . ?
O73A K3 O64B 157.8(4) . . ?
O61B K3 O64B 61.6(5) . . ?
O61A K3 O64B 77.8(4) . . ?
O18 K3 O70B 101.7(4) . . ?
O67B K3 O70B 63.2(5) . . ?
O70A K3 O70B 22.2(3) . . ?
O73A K3 O70B 38.4(4) . . ?
O61B K3 O70B 165.5(5) . . ?
O61A K3 O70B 155.1(4) . . ?
O64B K3 O70B 120.0(5) . . ?
O18 K3 O76B 87.3(3) . . ?
O67B K3 O76B 165.8(5) . . ?
O70A K3 O76B 129.2(4) . . ?
O73A K3 O76B 76.7(4) . . ?
O61B K3 O76B 60.5(5) . . ?
O61A K3 O76B 44.7(4) . . ?
O64B K3 O76B 119.1(5) . . ?
O70B K3 O76B 111.4(5) . . ?
O18 K3 O67A 109.4(3) . . ?
O67B K3 O67A 21.1(4) . . ?
O70A K3 O67A 61.9(3) . . ?
O73A K3 O67A 121.6(3) . . ?
O61B K3 O67A 100.3(4) . . ?
O61A K3 O67A 116.6(3) . . ?
O64B K3 O67A 38.8(5) . . ?
O70B K3 O67A 83.5(4) . . ?
O76B K3 O67A 155.4(4) . . ?
O18 K3 O76A 83.9(3) . . ?
O67B K3 O76A 158.4(4) . . ?
O70A K3 O76A 116.1(3) . . ?
O73A K3 O76A 60.6(3) . . ?
O61B K3 O76A 76.5(4) . . ?
O61A K3 O76A 60.4(3) . . ?
O64B K3 O76A 135.0(5) . . ?
O70B K3 O76A 96.5(4) . . ?
O76B K3 O76A 16.2(3) . . ?
O67A K3 O76A 166.5(3) . . ?
O18 K3 O64A 106.6(3) . . ?
O67B K3 O64A 78.9(4) . . ?
O70A K3 O64A 115.7(3) . . ?
O73A K3 O64A 168.8(3) . . ?
O61B K3 O64A 42.6(4) . . ?
O61A K3 O64A 58.7(3) . . ?
O64B K3 O64A 19.1(4) . . ?
O70B K3 O64A 137.7(4) . . ?
O76B K3 O64A 100.8(4) . . ?
O67A K3 O64A 57.9(3) . . ?
O76A K3 O64A 116.9(3) . . ?
C14 O4 Co1 115.6(4) . . ?
C19 O5 Fe2 114.2(4) . . ?
C16 O6 Co1 111.5(4) . . ?
C21 O7 Fe2 113.4(3) . . ?
C16 O8 Fe2 114.4(3) . 1_655 ?
C19 O9 Co1 112.0(4) . . ?
C21 O10 Co1 113.8(4) . . ?
C14 O11 Fe2 114.1(4) . 1_655 ?
C37 O12 Fe2 113.6(4) . . ?
C36 O13 Fe2 115.2(4) . . ?
O4 C14 O11 126.8(5) . . ?
O4 C14 C16 116.9(5) . . ?
O11 C14 C16 116.3(5) . . ?
O6 C16 O8 127.1(5) . . ?
O6 C16 C14 118.0(5) . . ?
O8 C16 C14 114.9(5) . . ?
C26 N17 C23 116.9(5) . . ?
C26 N17 Co1 127.2(4) . . ?
C23 N17 Co1 115.8(4) . . ?
C29 N15 C26 132.0(5) . . ?
C37 O18 K3 115.8(4) . . ?
O9 C19 O5 126.9(5) . . ?
O9 C19 C21 118.3(5) . . ?
O5 C19 C21 114.9(5) . . ?
C23 C20 C31 118.8(6) . . ?
O10 C21 O7 125.8(5) . . ?
O10 C21 C19 117.4(5) . . ?
O7 C21 C19 116.7(5) . . ?
C29 N22 C28 117.0(5) . . ?
C29 N22 Co1 126.1(4) . . ?
C28 N22 Co1 116.4(4) . . ?
N17 C23 C20 123.8(6) . . ?
N17 C26 N15 121.0(5) . . ?
N17 C26 C30 122.1(5) . . ?
N15 C26 C30 116.9(5) . . ?
N22 C28 C34 123.2(7) . . ?
N22 C29 N15 121.8(5) . . ?
N22 C29 C47 122.7(6) . . ?
N15 C29 C47 115.5(6) . . ?
C31 C30 C26 119.8(6) . . ?
C30 C31 C20 118.5(6) . . ?
C45 C34 C28 120.1(7) . . ?
O25 C36 O13 126.2(7) . . ?
O25 C36 C37 120.9(7) . . ?
O13 C36 C37 112.9(6) . . ?
O18 C37 O12 123.6(7) . . ?
O18 C37 C36 120.7(7) . . ?
O12 C37 C36 115.6(5) . . ?
O18 C37 K3 45.4(4) . . ?
O12 C37 K3 125.3(4) . . ?
C36 C37 K3 100.3(4) . . ?
C34 C45 C47 119.2(7) . . ?
C45 C47 C29 117.7(7) . . ?
C78A O61A C62A 109.2(11) . . ?
C78A O61A K3 117.9(8) . . ?
C62A O61A K3 118.0(8) . . ?
O61A C62A C63A 107.9(13) . . ?
O64A C63A C62A 104.0(13) . . ?
C63A O64A C65A 110.2(12) . . ?
C63A O64A K3 113.1(9) . . ?
C65A O64A K3 111.5(9) . . ?
O64A C65A C66A 106.1(14) . . ?
O67A C66A C65A 107.8(14) . . ?
C68A O67A C66A 113.0(12) . . ?
C68A O67A K3 109.9(9) . . ?
C66A O67A K3 119.3(9) . . ?
O67A C68A C69A 109.9(13) . . ?
O70A C69A C68A 109.1(13) . . ?
O70A C69A K3 44.7(6) . . ?
C68A C69A K3 79.5(8) . . ?
C69A O70A C71A 110.1(11) . . ?
C69A O70A K3 114.4(8) . . ?
C71A O70A K3 116.3(8) . . ?
O70A C71A C72A 106.6(13) . . ?
O73A C72A C71A 109.2(13) . . ?
C74A O73A C72A 114.7(11) . . ?
C74A O73A K3 116.2(9) . . ?
C72A O73A K3 115.0(8) . . ?
O73A C74A C75A 112.7(15) . . ?
O76A C75A C74A 106.4(13) . . ?
C75A O76A C77A 111.4(12) . . ?
C75A O76A K3 108.5(9) . . ?
C77A O76A K3 109.6(9) . . ?
O76A C77A C78A 110.0(13) . . ?
O61A C78A C77A 106.1(12) . . ?
C62B O61B C78B 113.0(18) . . ?
C62B O61B K3 117.0(13) . . ?
C78B O61B K3 115.1(14) . . ?
O61B C62B C63B 109(2) . . ?
O64B C63B C62B 109(2) . . ?
C63B O64B C65B 112.4(19) . . ?
C63B O64B K3 111.7(15) . . ?
C65B O64B K3 112.6(15) . . ?
O64B C65B C66B 109(2) . . ?
O67B C66B C65B 107(2) . . ?
C66B O67B C68B 109.1(17) . . ?
C66B O67B K3 121.4(16) . . ?
C68B O67B K3 110.3(15) . . ?
O67B C68B C69B 110(2) . . ?
O67B C68B K3 47.1(11) . . ?
C69B C68B K3 82.1(13) . . ?
O70B C69B C68B 107.3(19) . . ?
C71B O70B C69B 116.6(18) . . ?
C71B O70B K3 117.3(15) . . ?
C69B O70B K3 111.5(13) . . ?
O70B C71B C72B 114(2) . . ?
O73B C72B C71B 103(2) . . ?
C74B O73B C72B 109(2) . . ?
C74B O73B K3 111.8(15) . . ?
C72B O73B K3 118.9(17) . . ?
O73B C74B C75B 111(2) . . ?
O76B C75B C74B 105(2) . . ?
C77B O76B C75B 104.0(17) . . ?
C77B O76B K3 112.0(12) . . ?
C75B O76B K3 111.7(14) . . ?
O76B C77B C78B 104.0(17) . . ?
O61B C78B C77B 108.8(19) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        23.41
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.075


