#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:22:23 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4129675
loop_
_publ_author_name
'Pinkowicz, Dawid'
'Southerland, Heather I.'
'Avendaño, Carolina'
'Prosvirin, Andrey'
'Sanders, Codi'
'Wernsdorfer, Wolfgang'
'Pedersen, Kasper S.'
'Dreiser, Jan'
'Clérac, Rodolphe'
'Nehrkorn, Joscha'
'Simeoni, Giovanna G.'
'Schnegg, Alexander'
'Holldack, Karsten'
'Dunbar, Kim R.'
_publ_section_title
;
 Cyanide Single-Molecule Magnets Exhibiting Solvent Dependent Reversible
 "On" and "Off" Exchange Bias Behavior.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14406
_journal_page_last               14422
_journal_paper_doi               10.1021/jacs.5b09378
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C78 H66 Co Mn3 N12 O18'
_chemical_formula_weight         1683.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.754(5)
_cell_angle_beta                 63.032(5)
_cell_angle_gamma                87.154(5)
_cell_formula_units_Z            2
_cell_length_a                   16.315(5)
_cell_length_b                   16.490(5)
_cell_length_c                   16.955(5)
_cell_measurement_temperature    110(1)
_cell_volume                     4048(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  APEX2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17141
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        23.314
_diffrn_reflns_theta_max         23.314
_diffrn_reflns_theta_min         1.862
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       needle
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7449
_exptl_transmission_factor_min   0.6971
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         11314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+11.5538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9482
_reflns_number_total             11314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09378_si_011.cif
_cod_data_source_block           shelx
_cod_database_code               4129675
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co01 Co 0.75193(4) 0.75112(3) 0.23982(4) 0.01815(15) Uani 1 1 d . . .
Mn02 Mn 0.32269(4) 0.69862(4) 0.95590(4) 0.02010(17) Uani 1 1 d . . .
Mn03 Mn 0.72502(4) 0.46316(4) 0.57870(4) 0.01731(16) Uani 1 1 d . . .
Mn04 Mn 0.05018(4) 0.03650(4) 0.24570(4) 0.02171(17) Uani 1 1 d . . .
O005 O 0.0656(2) -0.09423(17) 0.22077(19) 0.0238(7) Uani 1 1 d . . .
H005 H 0.0421 -0.1143 0.1857 0.029 Uiso 1 1 calc R U .
O006 O 0.78920(19) 0.45775(17) 0.43039(18) 0.0231(7) Uani 1 1 d . . .
H006 H 0.7656 0.4935 0.4000 0.028 Uiso 1 1 calc R U .
O007 O 0.6529(2) 0.4754(2) 0.7220(2) 0.0252(8) Uani 1 1 d . . .
O008 O 0.3186(2) 0.83413(19) 0.9709(2) 0.0273(8) Uani 1 1 d . . .
N21 N 0.6049(2) 0.4231(2) 0.5934(2) 0.0157(8) Uani 1 1 d . . .
O010 O 0.83077(19) 0.51133(17) 0.5698(2) 0.0236(7) Uani 1 1 d . . .
O011 O 0.76690(19) 0.35727(17) 0.59216(19) 0.0222(7) Uani 1 1 d . . .
O012 O 0.44501(19) 0.69498(18) 0.93735(18) 0.0252(7) Uani 1 1 d . . .
O013 O 0.2803(2) 0.66972(18) 1.07629(18) 0.0251(7) Uani 1 1 d . . .
N31 N 0.0936(2) 0.0732(2) 0.1182(2) 0.0228(8) Uani 1 1 d . . .
O015 O 0.5309(2) 0.36563(19) 0.8298(2) 0.0312(8) Uani 1 1 d . . .
N01 N 0.1962(2) 0.7027(2) 0.9659(2) 0.0198(8) Uani 1 1 d . . .
O2 O 0.3293(2) 0.56954(18) 0.9218(2) 0.0331(8) Uani 1 1 d . . .
H2 H 0.2974 0.5320 0.9694 0.040 Uiso 1 1 calc R U .
O05 O 0.1698(2) 0.03412(18) 0.2362(2) 0.0266(7) Uani 1 1 d . . .
O06 O -0.0057(2) 0.0118(2) 0.3688(2) 0.0387(9) Uani 1 1 d . . .
O04 O 0.4786(3) 0.8552(2) 0.5759(2) 0.0572(12) Uani 1 1 d . . .
N021 N -0.0698(2) 0.0335(2) 0.2412(2) 0.0192(8) Uani 1 1 d . . .
N022 N 0.3570(2) 0.7351(2) 0.8300(2) 0.0232(9) Uani 1 1 d . . .
N023 N 0.6742(2) 0.5697(2) 0.5558(2) 0.0164(8) Uani 1 1 d . . .
O1 O 0.0398(3) 0.1709(2) 0.2664(3) 0.0718(15) Uani 1 1 d . . .
H1 H 0.0475 0.2076 0.2185 0.086 Uiso 1 1 calc R U .
O3 O 0.3824(3) 0.9471(2) 0.8345(2) 0.0550(11) Uani 1 1 d . . .
C41 C 0.7222(3) 0.6363(3) 0.5228(3) 0.0199(10) Uani 1 1 d . . .
C08 C 0.4358(3) 0.6223(3) 0.5896(3) 0.0238(10) Uani 1 1 d . . .
H08 H 0.4000 0.6670 0.5867 0.029 Uiso 1 1 calc R U .
C61 C 0.0228(3) 0.0803(2) 0.0899(3) 0.0197(10) Uani 1 1 d . . .
C21 C 0.1844(3) 0.6229(3) 1.2226(3) 0.0253(10) Uani 1 1 d . . .
H21 H 0.2354 0.6168 1.2335 0.030 Uiso 1 1 calc R U .
C07 C 0.6395(3) 0.2794(3) 0.6045(3) 0.0210(10) Uani 1 1 d . . .
N11 N 0.5965(3) 0.6764(2) 0.2196(3) 0.0295(9) Uani 1 1 d . . .
C31 C 0.2791(3) 0.7439(3) 0.8118(3) 0.0255(11) Uani 1 1 d . . .
C51 C -0.0646(3) 0.0582(2) 0.1561(3) 0.0186(9) Uani 1 1 d . . .
C01 C 0.5198(3) 0.7191(3) 0.8657(3) 0.0248(10) Uani 1 1 d . . .
N13 N 0.6175(3) 0.8007(2) 0.4237(3) 0.0316(10) Uani 1 1 d . . .
C036 C 0.5807(3) 0.5662(3) 0.5723(3) 0.0183(9) Uani 1 1 d . . .
N12 N 0.7831(3) 0.5905(2) 0.3269(3) 0.0288(9) Uani 1 1 d . . .
C038 C 0.5206(3) 0.7424(3) 0.7826(3) 0.0255(11) Uani 1 1 d . . .
C039 C 0.8620(3) 0.5851(3) 0.5373(3) 0.0197(10) Uani 1 1 d . . .
C040 C 0.7268(3) 0.2874(3) 0.6027(3) 0.0199(10) Uani 1 1 d . . .
N14 N 0.9120(3) 0.8303(2) 0.2490(2) 0.0268(9) Uani 1 1 d . . .
C042 C 0.1174(3) 0.6604(3) 1.1231(3) 0.0223(10) Uani 1 1 d . . .
C043 C 0.5838(3) 0.3475(3) 0.6002(3) 0.0192(10) Uani 1 1 d . . .
C044 C 0.8511(3) 0.7991(3) 0.2475(3) 0.0211(10) Uani 1 1 d . . .
N16 N 0.8853(3) 0.7007(3) 0.0551(3) 0.0443(12) Uani 1 1 d . . .
C046 C 0.5426(3) 0.4878(3) 0.5950(3) 0.0185(9) Uani 1 1 d . . .
C047 C -0.1443(3) 0.0038(3) 0.3054(3) 0.0212(10) Uani 1 1 d . . .
N15 N 0.7148(3) 0.9143(3) 0.1620(3) 0.0347(10) Uani 1 1 d . . .
C049 C -0.1585(3) -0.0210(3) 0.3938(3) 0.0216(10) Uani 1 1 d . . .
C050 C 0.3976(3) 0.5450(3) 0.6140(3) 0.0226(10) Uani 1 1 d . . .
H050 H 0.3360 0.5384 0.6285 0.027 Uiso 1 1 calc R U .
C051 C 0.7729(3) 0.2160(3) 0.6128(3) 0.0287(11) Uani 1 1 d . . .
H051 H 0.8299 0.2200 0.6123 0.034 Uiso 1 1 calc R U .
C052 C -0.0899(3) -0.0148(3) 0.4222(3) 0.0269(11) Uani 1 1 d . . .
C053 C 0.8134(3) 0.6467(2) 0.5112(3) 0.0184(9) Uani 1 1 d . . .
C054 C 0.6032(3) 0.7204(3) 0.8716(3) 0.0286(11) Uani 1 1 d . . .
H054 H 0.6033 0.7070 0.9261 0.034 Uiso 1 1 calc R U .
C055 C 0.4504(3) 0.4782(3) 0.6168(3) 0.0204(10) Uani 1 1 d . . .
H055 H 0.4245 0.4266 0.6332 0.024 Uiso 1 1 calc R U .
C056 C 0.9860(3) 0.6801(3) 0.4947(3) 0.0284(11) Uani 1 1 d . . .
H056 H 1.0439 0.6912 0.4890 0.034 Uiso 1 1 calc R U .
C057 C 0.0359(3) 0.1049(3) 0.0045(3) 0.0242(10) Uani 1 1 d . . .
H057 H 0.0943 0.1189 -0.0397 0.029 Uiso 1 1 calc R U .
C058 C 0.3311(3) 0.0415(3) 0.1737(3) 0.0290(11) Uani 1 1 d . . .
H058 H 0.3290 0.0201 0.2272 0.035 Uiso 1 1 calc R U .
C059 C 0.1781(3) 0.0935(3) 0.0638(3) 0.0283(11) Uani 1 1 d . . .
C060 C 0.2553(3) 0.0851(3) 0.0826(3) 0.0287(11) Uani 1 1 d . . .
C061 C 0.1222(3) 0.6870(3) 1.0387(3) 0.0248(11) Uani 1 1 d . . .
C062 C 0.6037(3) 0.2014(3) 0.6151(3) 0.0339(12) Uani 1 1 d . . .
H062 H 0.5468 0.1962 0.6159 0.041 Uiso 1 1 calc R U .
C063 C -0.1998(4) -0.0653(3) 0.5698(3) 0.0323(12) Uani 1 1 d . . .
H063 H -0.2134 -0.0795 0.6288 0.039 Uiso 1 1 calc R U .
C064 C -0.1387(3) 0.0624(3) 0.1366(3) 0.0226(10) Uani 1 1 d . . .
H064 H -0.1972 0.0487 0.1807 0.027 Uiso 1 1 calc R U .
C065 C 0.1959(3) 0.6516(3) 1.1385(3) 0.0202(10) Uani 1 1 d . . .
C066 C 0.0986(3) 0.6035(3) 1.2898(3) 0.0291(11) Uani 1 1 d . . .
H066 H 0.0925 0.5839 1.3454 0.035 Uiso 1 1 calc R U .
C067 C 0.1157(3) 0.7275(3) 0.8713(3) 0.0260(11) Uani 1 1 d . . .
H067 H 0.0590 0.7136 0.9185 0.031 Uiso 1 1 calc R U .
C068 C 0.9383(3) 0.7406(3) 0.4685(3) 0.0330(12) Uani 1 1 d . . .
H068 H 0.9638 0.7919 0.4461 0.040 Uiso 1 1 calc R U .
C069 C 0.7290(3) 0.8520(3) 0.1910(3) 0.0224(10) Uani 1 1 d . . .
C070 C 0.6844(3) 0.7412(3) 0.7983(3) 0.0350(12) Uani 1 1 d . . .
H070 H 0.7385 0.7418 0.8039 0.042 Uiso 1 1 calc R U .
C071 C 0.5264(3) 0.6331(3) 0.5698(3) 0.0200(10) Uani 1 1 d . . .
H071 H 0.5512 0.6850 0.5547 0.024 Uiso 1 1 calc R U .
C072 C 0.6064(3) 0.7628(3) 0.7084(3) 0.0307(12) Uani 1 1 d . . .
H072 H 0.6078 0.7775 0.6535 0.037 Uiso 1 1 calc R U .
C073 C -0.1133(3) -0.0371(3) 0.5116(3) 0.0309(12) Uani 1 1 d . . .
H073 H -0.0697 -0.0329 0.5320 0.037 Uiso 1 1 calc R U .
C074 C 0.9489(3) 0.6048(3) 0.5285(3) 0.0232(10) Uani 1 1 d . . .
H074 H 0.9817 0.5658 0.5461 0.028 Uiso 1 1 calc R U .
C075 C 0.6626(4) 0.5404(3) 0.7665(3) 0.0374(13) Uani 1 1 d . . .
H07A H 0.7151 0.5723 0.7267 0.056 Uiso 1 1 calc R U .
H07B H 0.6708 0.5186 0.8170 0.056 Uiso 1 1 calc R U .
H07C H 0.6083 0.5741 0.7860 0.056 Uiso 1 1 calc R U .
C076 C 0.1939(3) 0.7248(2) 0.8841(3) 0.0205(10) Uani 1 1 d . . .
C077 C -0.1252(3) 0.0870(3) 0.0516(3) 0.0237(10) Uani 1 1 d . . .
H077 H -0.1748 0.0892 0.0383 0.028 Uiso 1 1 calc R U .
C078 C -0.0379(3) 0.1086(3) -0.0145(3) 0.0269(11) Uani 1 1 d . . .
H078 H -0.0294 0.1255 -0.0715 0.032 Uiso 1 1 calc R U .
C079 C -0.2674(4) -0.0728(3) 0.5420(3) 0.0312(12) Uani 1 1 d . . .
H079 H -0.3256 -0.0920 0.5817 0.037 Uiso 1 1 calc R U .
C080 C 0.0301(3) 0.6409(3) 1.1939(3) 0.0293(11) Uani 1 1 d . . .
H080 H -0.0218 0.6474 1.1845 0.035 Uiso 1 1 calc R U .
C081 C 0.8537(3) 0.7236(3) 0.4763(3) 0.0259(11) Uani 1 1 d . . .
H081 H 0.8221 0.7635 0.4583 0.031 Uiso 1 1 calc R U .
C082 C 0.2485(3) 0.0535(3) 0.1659(3) 0.0256(11) Uani 1 1 d . . .
C083 C 0.7725(3) 0.6510(3) 0.2930(3) 0.0219(10) Uani 1 1 d . . .
C084 C 0.6550(3) 0.7050(3) 0.2274(3) 0.0216(10) Uani 1 1 d . . .
C085 C 0.6687(3) 0.7821(3) 0.3540(3) 0.0221(10) Uani 1 1 d . . .
C086 C 0.6865(4) 0.7613(3) 0.7155(3) 0.0371(13) Uani 1 1 d . . .
H086 H 0.7419 0.7735 0.6658 0.044 Uiso 1 1 calc R U .
C087 C 0.0207(3) 0.6128(3) 1.2758(3) 0.0323(12) Uani 1 1 d . . .
H087 H -0.0371 0.6000 1.3218 0.039 Uiso 1 1 calc R U .
C088 C 0.3420(3) 0.1061(3) 0.0124(3) 0.0367(12) Uani 1 1 d . . .
H088 H 0.3457 0.1286 -0.0414 0.044 Uiso 1 1 calc R U .
C089 C 0.5622(3) 0.2878(3) 0.8524(3) 0.0344(12) Uani 1 1 d . . .
C090 C 0.3742(8) 0.5382(4) 0.8399(5) 0.123(4) Uani 1 1 d . . .
H09A H 0.3492 0.5624 0.8017 0.185 Uiso 1 1 calc R U .
H09B H 0.3662 0.4803 0.8467 0.185 Uiso 1 1 calc R U .
H09C H 0.4386 0.5503 0.8142 0.185 Uiso 1 1 calc R U .
C091 C 0.4211(3) 0.0942(3) 0.0218(4) 0.0391(13) Uani 1 1 d . . .
H091 H 0.4780 0.1080 -0.0251 0.047 Uiso 1 1 calc R U .
C092 C 0.2061(4) 0.7725(3) 0.7178(3) 0.0365(13) Uani 1 1 d . . .
H092 H 0.2095 0.7896 0.6626 0.044 Uiso 1 1 calc R U .
C093 C 0.7357(3) 0.1404(3) 0.6234(4) 0.0371(13) Uani 1 1 d . . .
H093 H 0.7675 0.0940 0.6299 0.045 Uiso 1 1 calc R U .
C094 C -0.2459(3) -0.0511(3) 0.4544(3) 0.0262(11) Uani 1 1 d . . .
H094 H -0.2900 -0.0565 0.4349 0.031 Uiso 1 1 calc R U .
C095 C 0.4145(3) 0.0613(3) 0.1026(3) 0.0359(12) Uani 1 1 d . . .
H095 H 0.4680 0.0523 0.1090 0.043 Uiso 1 1 calc R U .
C096 C 0.8612(4) 0.4060(3) 0.3789(3) 0.0488(15) Uani 1 1 d . . .
H09D H 0.9190 0.4282 0.3681 0.073 Uiso 1 1 calc R U .
H09E H 0.8602 0.4013 0.3234 0.073 Uiso 1 1 calc R U .
H09F H 0.8536 0.3532 0.4101 0.073 Uiso 1 1 calc R U .
C097 C 0.4401(3) 0.7494(3) 0.7693(3) 0.0251(11) Uani 1 1 d . . .
C098 C 0.1221(4) 0.7508(3) 0.7879(3) 0.0330(12) Uani 1 1 d . . .
H098 H 0.0697 0.7518 0.7791 0.040 Uiso 1 1 calc R U .
C099 C 0.6500(3) 0.1328(3) 0.6244(4) 0.0414(14) Uani 1 1 d . . .
H099 H 0.6249 0.0817 0.6313 0.050 Uiso 1 1 calc R U .
C100 C 0.2845(3) 0.7691(3) 0.7287(3) 0.0301(11) Uani 1 1 d . . .
H100 H 0.3409 0.7834 0.6812 0.036 Uiso 1 1 calc R U .
C101 C 0.4191(4) 0.9124(4) 0.5556(4) 0.0574(17) Uani 1 1 d . . .
C102 C 0.8345(3) 0.7193(3) 0.1254(3) 0.0281(11) Uani 1 1 d . . .
C103 C 0.1117(4) -0.1470(3) 0.2589(4) 0.0523(16) Uani 1 1 d . . .
H10A H 0.1765 -0.1366 0.2281 0.078 Uiso 1 1 calc R U .
H10B H 0.1006 -0.2025 0.2541 0.078 Uiso 1 1 calc R U .
H10C H 0.0890 -0.1374 0.3203 0.078 Uiso 1 1 calc R U .
C105 C 0.4624(4) 0.9620(4) 0.7560(4) 0.0573(17) Uani 1 1 d . . .
C106 C 0.3146(5) 0.8704(4) 1.0444(4) 0.0566(17) Uani 1 1 d . . .
H10D H 0.2547 0.8939 1.0765 0.085 Uiso 1 1 calc R U .
H10E H 0.3602 0.9122 1.0243 0.085 Uiso 1 1 calc R U .
H10F H 0.3263 0.8298 1.0825 0.085 Uiso 1 1 calc R U .
C111 C 0.0229(10) 0.2025(6) 0.3451(8) 0.194(8) Uani 1 1 d . . .
H11A H -0.0341 0.1814 0.3915 0.291 Uiso 1 1 calc R U .
H11B H 0.0189 0.2608 0.3386 0.291 Uiso 1 1 calc R U .
H11C H 0.0720 0.1871 0.3600 0.291 Uiso 1 1 calc R U .
O07 O 0.1177(5) 0.2915(4) 0.1196(4) 0.0637(18) Uani 0.6667 1 d . . P
C19 C 0.5000 0.5000 1.0000 0.063(3) Uani 1 2 d S . P
O09 O 0.4407(5) 0.4711(4) 0.9720(5) 0.047(2) Uani 0.5 1 d . . P
O10 O 0.1654(6) 0.5249(5) 0.9294(5) 0.054(2) Uani 0.5 1 d . . P
O08 O 0.9834(6) 0.5534(5) 0.0229(6) 0.072(3) Uani 0.5 1 d . . P
O17 O 0.1082(7) 0.2932(6) 0.2103(7) 0.084(3) Uani 0.5 1 d . . P
C18 C 0.9295(13) 0.4897(9) 0.0958(16) 0.123(8) Uani 0.5 1 d . . P
C10 C 0.1745(9) 0.5046(7) 0.8460(8) 0.048(3) Uani 0.5 1 d . . P
C211 C 0.1273(12) 0.3791(7) 0.1287(10) 0.118(6) Uani 0.6667 1 d . . P
O21 O 0.2034(17) 0.3036(11) 0.0389(11) 0.121(7) Uani 0.3333 1 d . . P
C210 C 0.1084(12) 0.3705(11) 0.2436(13) 0.112(7) Uani 0.5 1 d . . P
C212 C 0.2741(13) 0.3676(11) 0.0021(12) 0.059(5) Uani 0.3333 1 d . . P
H097 H 0.447(3) 0.765(2) 0.714(3) 0.010(10) Uiso 1 1 d . . .
H059 H 0.195(3) 0.111(2) 0.005(3) 0.016(11) Uiso 1 1 d . . .
H061 H 0.071(3) 0.694(3) 1.035(3) 0.021(12) Uiso 1 1 d . . .
H047 H -0.191(3) -0.006(3) 0.296(3) 0.021(12) Uiso 1 1 d . . .
H041 H 0.690(3) 0.683(3) 0.511(3) 0.017(11) Uiso 1 1 d . . .
H043 H 0.525(3) 0.334(3) 0.606(3) 0.029(13) Uiso 1 1 d . . .
H008 H 0.339(3) 0.862(3) 0.927(3) 0.035(16) Uiso 1 1 d . . .
H022 H 0.618(3) 0.447(3) 0.754(3) 0.017(14) Uiso 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
C069 Co01 C084 89.38(19) . .
C069 Co01 C085 88.88(18) . .
C084 Co01 C085 90.68(18) . .
C069 Co01 C044 89.13(18) . .
C084 Co01 C044 177.70(18) . .
C085 Co01 C044 91.04(18) . .
C069 Co01 C102 91.33(19) . .
C084 Co01 C102 88.81(19) . .
C085 Co01 C102 179.4(2) . .
C044 Co01 C102 89.47(19) . .
C069 Co01 C083 177.96(19) . .
C084 Co01 C083 90.94(18) . .
C085 Co01 C083 89.10(18) . .
C044 Co01 C083 90.61(18) . .
C102 Co01 C083 90.69(19) . .
O013 Mn02 O012 91.48(13) . .
O013 Mn02 N022 174.64(14) . .
O012 Mn02 N022 93.20(14) . .
O013 Mn02 N01 92.65(13) . .
O012 Mn02 N01 175.74(13) . .
N022 Mn02 N01 82.71(15) . .
O013 Mn02 O2 93.58(13) . .
O012 Mn02 O2 92.20(13) . .
N022 Mn02 O2 88.83(13) . .
N01 Mn02 O2 86.54(13) . .
O013 Mn02 O008 94.21(13) . .
O012 Mn02 O008 89.36(13) . .
N022 Mn02 O008 83.25(13) . .
N01 Mn02 O008 91.34(13) . .
O2 Mn02 O008 172.01(12) . .
O010 Mn03 O011 93.14(12) . .
O010 Mn03 N023 92.44(13) . .
O011 Mn03 N023 173.00(13) . .
O010 Mn03 N21 173.69(13) . .
O011 Mn03 N21 92.46(13) . .
N023 Mn03 N21 82.20(14) . .
O010 Mn03 O007 91.56(13) . .
O011 Mn03 O007 93.44(13) . .
N023 Mn03 O007 90.62(13) . .
N21 Mn03 O007 85.21(13) . .
O010 Mn03 O006 90.96(12) . .
O011 Mn03 O006 90.92(12) . .
N023 Mn03 O006 84.78(12) . .
N21 Mn03 O006 91.84(12) . .
O007 Mn03 O006 174.84(12) . .
O06 Mn04 O05 93.64(14) . .
O06 Mn04 N31 171.65(15) . .
O05 Mn04 N31 93.09(14) . .
O06 Mn04 N021 92.17(14) . .
O05 Mn04 N021 172.95(13) . .
N31 Mn04 N021 81.49(14) . .
O06 Mn04 O005 91.69(14) . .
O05 Mn04 O005 88.99(12) . .
N31 Mn04 O005 93.38(13) . .
N021 Mn04 O005 86.86(12) . .
O06 Mn04 O1 90.14(18) . .
O05 Mn04 O1 89.60(14) . .
N31 Mn04 O1 84.96(17) . .
N021 Mn04 O1 94.37(14) . .
O005 Mn04 O1 177.76(16) . .
C103 O005 Mn04 119.2(3) . .
C096 O006 Mn03 126.9(3) . .
C075 O007 Mn03 125.9(3) . .
C106 O008 Mn02 126.0(3) . .
C043 N21 C046 122.1(4) . .
C043 N21 Mn03 125.1(3) . .
C046 N21 Mn03 112.9(3) . .
C039 O010 Mn03 128.5(3) . .
C040 O011 Mn03 129.3(3) . .
C01 O012 Mn02 128.9(3) . .
C065 O013 Mn02 129.9(3) . .
C059 N31 C61 121.0(4) . .
C059 N31 Mn04 124.3(3) . .
C61 N31 Mn04 114.6(3) . .
C061 N01 C076 121.9(4) . .
C061 N01 Mn02 124.7(3) . .
C076 N01 Mn02 113.4(3) . .
C090 O2 Mn02 128.8(4) . .
C082 O05 Mn04 128.8(3) . .
C052 O06 Mn04 129.4(3) . .
C047 N021 C51 121.3(4) . .
C047 N021 Mn04 124.1(3) . .
C51 N021 Mn04 114.2(3) . .
C097 N022 C31 122.3(4) . .
C097 N022 Mn02 124.8(3) . .
C31 N022 Mn02 112.9(3) . .
C41 N023 C036 121.8(4) . .
C41 N023 Mn03 124.3(3) . .
C036 N023 Mn03 113.7(3) . .
C111 O1 Mn04 124.6(5) . .
N023 C41 C053 125.2(4) . .
C071 C08 C050 120.4(4) . .
C057 C61 C51 120.2(4) . .
C057 C61 N31 125.3(4) . .
C51 C61 N31 114.5(4) . .
C066 C21 C065 120.9(4) . .
C062 C07 C040 119.2(4) . .
C062 C07 C043 117.6(4) . .
C040 C07 C043 123.1(4) . .
C100 C31 C076 120.3(4) . .
C100 C31 N022 124.2(4) . .
C076 C31 N022 115.5(4) . .
C064 C51 C61 119.7(4) . .
C064 C51 N021 125.0(4) . .
C61 C51 N021 115.3(4) . .
O012 C01 C054 118.3(4) . .
O012 C01 C038 123.2(4) . .
C054 C01 C038 118.5(4) . .
C071 C036 C046 119.7(4) . .
C071 C036 N023 125.2(4) . .
C046 C036 N023 115.1(4) . .
C01 C038 C072 118.3(4) . .
C01 C038 C097 124.0(4) . .
C072 C038 C097 117.7(4) . .
O010 C039 C074 118.2(4) . .
O010 C039 C053 124.2(4) . .
C074 C039 C053 117.6(4) . .
O011 C040 C051 117.9(4) . .
O011 C040 C07 124.0(4) . .
C051 C040 C07 118.0(4) . .
C080 C042 C065 118.9(4) . .
C080 C042 C061 118.0(4) . .
C065 C042 C061 123.1(4) . .
N21 C043 C07 125.7(4) . .
N14 C044 Co01 177.2(4) . .
C055 C046 C036 119.6(4) . .
C055 C046 N21 125.2(4) . .
C036 C046 N21 115.1(4) . .
N021 C047 C049 126.4(4) . .
C094 C049 C052 119.7(4) . .
C094 C049 C047 117.3(4) . .
C052 C049 C047 122.9(4) . .
C055 C050 C08 120.4(4) . .
C093 C051 C040 121.3(4) . .
O06 C052 C073 119.0(4) . .
O06 C052 C049 123.2(4) . .
C073 C052 C049 117.8(4) . .
C081 C053 C039 119.6(4) . .
C081 C053 C41 117.3(4) . .
C039 C053 C41 123.1(4) . .
C070 C054 C01 121.1(5) . .
C050 C055 C046 120.0(4) . .
C074 C056 C068 120.9(4) . .
C078 C057 C61 119.7(4) . .
C095 C058 C082 120.5(5) . .
N31 C059 C060 126.2(5) . .
C088 C060 C082 119.8(4) . .
C088 C060 C059 117.0(4) . .
C082 C060 C059 123.1(4) . .
N01 C061 C042 126.3(4) . .
C099 C062 C07 121.8(4) . .
C073 C063 C079 121.3(4) . .
C077 C064 C51 119.8(4) . .
O013 C065 C21 118.2(4) . .
O013 C065 C042 123.0(4) . .
C21 C065 C042 118.8(4) . .
C21 C066 C087 120.9(4) . .
C076 C067 C098 120.0(5) . .
C081 C068 C056 119.2(4) . .
N15 C069 Co01 179.2(4) . .
C054 C070 C086 120.8(5) . .
C08 C071 C036 120.0(4) . .
C086 C072 C038 121.8(5) . .
C063 C073 C052 121.3(4) . .
C056 C074 C039 121.4(4) . .
C067 C076 C31 119.3(4) . .
C067 C076 N01 125.3(4) . .
C31 C076 N01 115.4(4) . .
C064 C077 C078 120.3(4) . .
C057 C078 C077 120.2(4) . .
C094 C079 C063 118.4(5) . .
C087 C080 C042 121.2(4) . .
C068 C081 C053 121.2(4) . .
O05 C082 C058 118.4(4) . .
O05 C082 C060 124.0(4) . .
C058 C082 C060 117.6(4) . .
N12 C083 Co01 178.4(4) . .
N11 C084 Co01 179.4(4) . .
N13 C085 Co01 179.5(4) . .
C072 C086 C070 119.3(4) . .
C080 C087 C066 119.4(4) . .
C091 C088 C060 121.4(5) . .
C088 C091 C095 118.7(5) . .
C100 C092 C098 120.7(4) . .
C051 C093 C099 120.4(4) . .
C079 C094 C049 121.5(4) . .
C058 C095 C091 121.9(5) . .
N022 C097 C038 125.5(4) . .
C092 C098 C067 120.2(5) . .
C062 C099 C093 119.3(4) . .
C092 C100 C31 119.5(5) . .
N16 C102 Co01 179.3(4) . .
O21 O07 O17 124.6(9) . .
O21 O07 C211 84.2(10) . .
O17 O07 C211 75.7(7) . .
O09 C19 O09 180.0 . 2_667
C10 O10 C18 54.8(9) . 2_666
C210 O17 O07 119.1(12) . .
C210 O17 C211 66.7(10) . .
O07 O17 C211 52.5(6) . .
O08 C18 C10 123.3(12) . 2_666
O08 C18 O10 100.4(13) . 2_666
C10 C18 O10 49.4(7) 2_666 2_666
O10 C10 C18 75.7(11) . 2_666
O07 C211 O17 51.8(5) . .
O07 C211 C210 98.4(9) . .
O17 C211 C210 46.6(7) . .
O07 O21 C212 134.6(15) . .
O17 C210 C211 66.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 C069 1.886(5) .
Co01 C084 1.891(5) .
Co01 C085 1.892(5) .
Co01 C044 1.897(5) .
Co01 C102 1.897(5) .
Co01 C083 1.897(5) .
Mn02 O013 1.857(3) .
Mn02 O012 1.873(3) .
Mn02 N022 1.987(3) .
Mn02 N01 1.990(4) .
Mn02 O2 2.241(3) .
Mn02 O008 2.266(3) .
Mn03 O010 1.873(3) .
Mn03 O011 1.876(3) .
Mn03 N023 1.986(3) .
Mn03 N21 1.998(3) .
Mn03 O007 2.191(3) .
Mn03 O006 2.252(3) .
Mn04 O06 1.873(3) .
Mn04 O05 1.882(3) .
Mn04 N31 1.989(4) .
Mn04 N021 1.996(4) .
Mn04 O005 2.215(3) .
Mn04 O1 2.262(4) .
O005 C103 1.419(6) .
O006 C096 1.406(6) .
O007 C075 1.420(5) .
O008 C106 1.404(6) .
N21 C043 1.291(5) .
N21 C046 1.430(5) .
O010 C039 1.314(5) .
O011 C040 1.311(5) .
O012 C01 1.319(5) .
O013 C065 1.329(5) .
N31 C059 1.303(6) .
N31 C61 1.434(5) .
O015 C089 1.442(6) .
N01 C061 1.292(6) .
N01 C076 1.418(5) .
O2 C090 1.380(7) .
O05 C082 1.324(5) .
O06 C052 1.326(6) .
O04 C101 1.450(6) .
N021 C047 1.290(6) .
N021 C51 1.428(5) .
N022 C097 1.294(6) .
N022 C31 1.435(6) .
N023 C41 1.308(5) .
N023 C036 1.425(5) .
O1 C111 1.381(8) .
O3 C105 1.391(6) .
C41 C053 1.426(6) .
C08 C071 1.375(6) .
C08 C050 1.391(6) .
C61 C057 1.389(6) .
C61 C51 1.397(6) .
C21 C066 1.375(6) .
C21 C065 1.391(6) .
C07 C062 1.402(6) .
C07 C040 1.423(6) .
C07 C043 1.427(6) .
N11 C084 1.149(5) .
C31 C100 1.396(6) .
C31 C076 1.400(6) .
C51 C064 1.387(6) .
C01 C054 1.411(6) .
C01 C038 1.420(6) .
N13 C085 1.155(6) .
C036 C071 1.389(6) .
C036 C046 1.407(6) .
N12 C083 1.150(5) .
C038 C072 1.423(6) .
C038 C097 1.428(7) .
C039 C074 1.408(6) .
C039 C053 1.419(6) .
C040 C051 1.405(6) .
N14 C044 1.152(5) .
C042 C080 1.413(6) .
C042 C065 1.417(6) .
C042 C061 1.426(6) .
N16 C102 1.161(6) .
C046 C055 1.390(6) .
C047 C049 1.433(6) .
N15 C069 1.159(5) .
C049 C094 1.408(6) .
C049 C052 1.416(6) .
C050 C055 1.375(6) .
C051 C093 1.376(7) .
C052 C073 1.403(6) .
C053 C081 1.409(6) .
C054 C070 1.374(6) .
C056 C074 1.366(6) .
C056 C068 1.398(7) .
C057 C078 1.378(6) .
C058 C095 1.378(7) .
C058 C082 1.416(6) .
C059 C060 1.430(7) .
C060 C088 1.408(7) .
C060 C082 1.417(7) .
C062 C099 1.365(7) .
C063 C073 1.377(7) .
C063 C079 1.396(7) .
C064 C077 1.381(6) .
C066 C087 1.395(7) .
C067 C076 1.386(6) .
C067 C098 1.389(6) .
C068 C081 1.367(6) .
C070 C086 1.398(7) .
C072 C086 1.365(7) .
C077 C078 1.393(6) .
C079 C094 1.378(6) .
C080 C087 1.365(6) .
C088 C091 1.374(7) .
C091 C095 1.384(7) .
C092 C100 1.372(7) .
C092 C098 1.383(7) .
C093 C099 1.402(7) .
O07 O21 1.45(2) .
O07 O17 1.477(11) .
O07 C211 1.490(12) .
C19 O09 1.375(7) .
C19 O09 1.375(7) 2_667
O10 C10 1.422(13) .
O10 C18 1.82(2) 2_666
O08 C18 1.507(19) .
O17 C210 1.441(17) .
O17 C211 1.820(16) .
C18 C10 1.53(2) 2_666
C18 O10 1.82(2) 2_666
C10 C18 1.53(2) 2_666
C211 C210 1.82(2) .
O21 C212 1.48(3) .
