#==============================================================================
data_global
loop_
_journal_name_full                 'European Journal of Chemistry'
_journal_coden_ASTM                EJCUA9
_journal_volume                    10
_journal_issue                     3
_journal_year                      2019
_journal_page_first                256
_journal_page_last                 262
#===============================================================================
data_1 

_audit_update_record
;
2019-05-26 # Formatted by publCIF

;
_publcif_datablock.id '{a5979671-0d91-4d05-9441-662d1d754c75}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Chemical context
; 
;

;
 section 
;
Structural commentary
; 
;

;
 section 
;
Supramolecular features
; 
;

;
 section 
;
Database survey
; 
;

;
 section 
;
Synthesis and crystallization
; 
;

;
 section 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

# publcif _publ_body_element loop end
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'C60 H68 Co4 N4 O12' 
_chemical_formula_sum 
 'C60 H68 Co4 N4 O12' 
_chemical_formula_weight          1272.91 
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    'P -1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    12.0644(4) 
_cell_length_b                    12.0996(3) 
_cell_length_c                    20.2858(7) 
_cell_angle_alpha                 92.005(3) 
_cell_angle_beta                  92.182(3) 
_cell_angle_gamma                 97.943(3) 
_cell_volume                      2928.25(16) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       7.5 
_cell_measurement_theta_max       15 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.444 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1320 
_exptl_absorpt_coefficient_mu     1.178 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.56762 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug 2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
; 
 
_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   graphite 
_diffrn_measurement_device_type   'SuperNova, Single source at offset, Eos' 
_diffrn_measurement_method        '\w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             16737 
_diffrn_reflns_av_R_equivalents   0.0237 
_diffrn_reflns_av_sigmaI/netI     0.0574 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          3.00 
_diffrn_reflns_theta_max          28.53 
_reflns_number_total              11317 
_reflns_number_gt                 9010 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0551P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          11317 
_refine_ls_number_parameters      737 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0542 
_refine_ls_R_factor_gt            0.0387 
_refine_ls_wR_factor_ref          0.0903 
_refine_ls_wR_factor_gt           0.0796 
_refine_ls_goodness_of_fit_ref    1.070 
_refine_ls_restrained_S_all       1.070 
_refine_ls_shift/su_max           0.015 
_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 0.64543(3) 0.57815(3) 0.325961(18) 0.02034(9) Uani 1 1 d . . . 
Co2 Co 0.57627(3) 0.61331(3) 0.179385(18) 0.02145(9) Uani 1 1 d . . . 
Co3 Co 0.83907(3) 0.67294(3) 0.239649(18) 0.02212(10) Uani 1 1 d . . . 
Co4 Co 0.66137(3) 0.83139(3) 0.262046(18) 0.02239(10) Uani 1 1 d . . . 
O1 O 0.70812(13) 0.54129(13) 0.23198(9) 0.0204(4) Uani 1 1 d . . . 
O2 O 0.75434(13) 0.73658(13) 0.32068(9) 0.0214(4) Uani 1 1 d . . . 
O3 O 0.54629(13) 0.67824(13) 0.27570(9) 0.0205(4) Uani 1 1 d . . . 
O4 O 0.71141(13) 0.73938(14) 0.18022(9) 0.0226(4) Uani 1 1 d . . . 
C1 C 0.7437(2) 0.4483(2) 0.20623(13) 0.0237(6) Uani 1 1 d . . . 
C2 C 0.6958(2) 0.3417(2) 0.21739(15) 0.0299(7) Uani 1 1 d . . . 
H2 H 0.6383 0.3303 0.2467 0.036 Uiso 1 1 calc R . . 
C3 C 0.7323(2) 0.2489(2) 0.18526(16) 0.0387(8) Uani 1 1 d . . . 
H3 H 0.6981 0.1772 0.1932 0.046 Uiso 1 1 calc R . . 
C4 C 0.8173(3) 0.2633(3) 0.14261(16) 0.0408(8) Uani 1 1 d . . . 
H4 H 0.8384 0.2018 0.1201 0.049 Uiso 1 1 calc R . . 
C5 C 0.8730(2) 0.3707(3) 0.13256(15) 0.0347(7) Uani 1 1 d . . . 
C6 C 0.9652(3) 0.3937(3) 0.09155(16) 0.0457(9) Uani 1 1 d . . . 
H6 H 0.9908 0.3358 0.0679 0.055 Uiso 1 1 calc R . . 
C7 C 1.0160(3) 0.5000(3) 0.08675(16) 0.0468(9) Uani 1 1 d . . . 
H7 H 1.0755 0.5145 0.0590 0.056 Uiso 1 1 calc R . . 
C8 C 0.9802(2) 0.5884(3) 0.12296(15) 0.0360(8) Uani 1 1 d . . . 
C9 C 0.8390(2) 0.4639(2) 0.16561(14) 0.0271(6) Uani 1 1 d . . . 
C10 C 1.0375(3) 0.7051(3) 0.11878(17) 0.0528(10) Uani 1 1 d . . . 
H10A H 0.9874 0.7496 0.0978 0.079 Uiso 1 1 calc R . . 
H10B H 1.1030 0.7051 0.0934 0.079 Uiso 1 1 calc R . . 
H10C H 1.0588 0.7358 0.1624 0.079 Uiso 1 1 calc R . . 
N1 N 0.89341(18) 0.57073(19) 0.16198(11) 0.0285(6) Uani 1 1 d . . . 
C11 C 0.7910(2) 0.7956(2) 0.37655(14) 0.0238(6) Uani 1 1 d . . . 
C12 C 0.8841(2) 0.7794(2) 0.41335(14) 0.0289(7) Uani 1 1 d . . . 
H12 H 0.9285 0.7276 0.3983 0.035 Uiso 1 1 calc R . . 
C13 C 0.9144(2) 0.8391(2) 0.47347(16) 0.0373(7) Uani 1 1 d . . . 
H13 H 0.9786 0.8265 0.4972 0.045 Uiso 1 1 calc R . . 
C14 C 0.8512(3) 0.9152(2) 0.49753(15) 0.0384(8) Uani 1 1 d . . . 
H14 H 0.8706 0.9522 0.5382 0.046 Uiso 1 1 calc R . . 
C15 C 0.7562(2) 0.9374(2) 0.46025(15) 0.0319(7) Uani 1 1 d . . . 
C16 C 0.6873(3) 1.0172(2) 0.48022(16) 0.0427(8) Uani 1 1 d . . . 
H16 H 0.7019 1.0566 0.5205 0.051 Uiso 1 1 calc R . . 
C17 C 0.5997(3) 1.0357(2) 0.44000(16) 0.0421(8) Uani 1 1 d . . . 
H17 H 0.5529 1.0861 0.4537 0.051 Uiso 1 1 calc R . . 
C18 C 0.5790(2) 0.9797(2) 0.37809(15) 0.0331(7) Uani 1 1 d . . . 
C19 C 0.7285(2) 0.8808(2) 0.39900(14) 0.0254(6) Uani 1 1 d . . . 
C20 C 0.4831(3) 1.0017(3) 0.33344(17) 0.0463(9) Uani 1 1 d . . . 
H20A H 0.5106 1.0236 0.2914 0.069 Uiso 1 1 calc R . . 
H20B H 0.4477 1.0606 0.3528 0.069 Uiso 1 1 calc R . . 
H20C H 0.4297 0.9352 0.3276 0.069 Uiso 1 1 calc R . . 
N2 N 0.64211(17) 0.90396(17) 0.35781(11) 0.0252(5) Uani 1 1 d . . . 
C21 C 0.4534(2) 0.6856(2) 0.31035(14) 0.0226(6) Uani 1 1 d . . . 
C22 C 0.3535(2) 0.7052(2) 0.28196(14) 0.0267(6) Uani 1 1 d . . . 
H22 H 0.3454 0.7078 0.2363 0.032 Uiso 1 1 calc R . . 
C23 C 0.2627(2) 0.7215(2) 0.32144(17) 0.0346(8) Uani 1 1 d . . . 
H23 H 0.1952 0.7341 0.3014 0.041 Uiso 1 1 calc R . . 
C24 C 0.2729(2) 0.7191(2) 0.38838(16) 0.0347(8) Uani 1 1 d . . . 
H24 H 0.2136 0.7336 0.4138 0.042 Uiso 1 1 calc R . . 
C25 C 0.3722(2) 0.6948(2) 0.41933(14) 0.0275(7) Uani 1 1 d . . . 
C26 C 0.3899(2) 0.6874(2) 0.48830(15) 0.0350(7) Uani 1 1 d . . . 
H26 H 0.3344 0.7022 0.5166 0.042 Uiso 1 1 calc R . . 
C27 C 0.4870(2) 0.6589(2) 0.51324(15) 0.0360(7) Uani 1 1 d . . . 
H27 H 0.4983 0.6556 0.5587 0.043 Uiso 1 1 calc R . . 
C28 C 0.5712(2) 0.6341(2) 0.47113(14) 0.0272(6) Uani 1 1 d . . . 
C29 C 0.6785(2) 0.6027(2) 0.49906(14) 0.0340(7) Uani 1 1 d . . . 
H29A H 0.7127 0.5617 0.4660 0.051 Uiso 1 1 calc R . . 
H29B H 0.6634 0.5573 0.5364 0.051 Uiso 1 1 calc R . . 
H29C H 0.7283 0.6692 0.5127 0.051 Uiso 1 1 calc R . . 
C30 C 0.4617(2) 0.6729(2) 0.37958(14) 0.0249(6) Uani 1 1 d . . . 
N3 N 0.55829(17) 0.63981(16) 0.40612(11) 0.0224(5) Uani 1 1 d . . . 
C31 C 0.7363(2) 0.7660(2) 0.11790(14) 0.0275(6) Uani 1 1 d . . . 
C32 C 0.7881(2) 0.8684(3) 0.10076(15) 0.0361(7) Uani 1 1 d . . . 
H32 H 0.8025 0.9266 0.1324 0.043 Uiso 1 1 calc R . . 
C33 C 0.8195(3) 0.8858(3) 0.03558(17) 0.0508(10) Uani 1 1 d . . . 
H33 H 0.8534 0.9561 0.0246 0.061 Uiso 1 1 calc R . . 
C34 C 0.8015(3) 0.8023(3) -0.01176(17) 0.0519(10) Uani 1 1 d . . . 
H34 H 0.8259 0.8152 -0.0541 0.062 Uiso 1 1 calc R . . 
C35 C 0.7460(2) 0.6964(3) 0.00289(15) 0.0386(8) Uani 1 1 d . . . 
C36 C 0.7254(3) 0.6028(3) -0.04127(15) 0.0453(9) Uani 1 1 d . . . 
H36 H 0.7501 0.6085 -0.0840 0.054 Uiso 1 1 calc R . . 
C37 C 0.6701(3) 0.5047(3) -0.02257(15) 0.0417(8) Uani 1 1 d . . . 
H37 H 0.6592 0.4429 -0.0519 0.050 Uiso 1 1 calc R . . 
C38 C 0.6288(2) 0.4964(2) 0.04170(14) 0.0308(7) Uani 1 1 d . . . 
C39 C 0.7080(2) 0.6796(2) 0.06774(14) 0.0302(7) Uani 1 1 d . . . 
C40 C 0.5667(2) 0.3878(2) 0.06196(15) 0.0378(7) Uani 1 1 d . . . 
H40A H 0.6193 0.3379 0.0731 0.057 Uiso 1 1 calc R . . 
H40B H 0.5174 0.3551 0.0261 0.057 Uiso 1 1 calc R . . 
H40C H 0.5238 0.4009 0.0996 0.057 Uiso 1 1 calc R . . 
N4 N 0.64611(18) 0.58205(19) 0.08543(11) 0.0273(5) Uani 1 1 d . . . 
O5 O 0.51183(14) 0.45105(14) 0.30532(9) 0.0239(4) Uani 1 1 d . . . 
O6 O 0.46686(14) 0.47991(14) 0.19860(9) 0.0243(4) Uani 1 1 d . . . 
O7 O 0.76991(14) 0.50308(14) 0.36452(9) 0.0247(4) Uani 1 1 d . . . 
O8 O 0.91344(14) 0.57866(14) 0.30543(9) 0.0251(4) Uani 1 1 d . . . 
O9 O 0.48300(14) 0.72867(14) 0.13895(9) 0.0267(4) Uani 1 1 d . . . 
O10 O 0.54754(14) 0.88460(14) 0.20079(9) 0.0267(4) Uani 1 1 d . . . 
O11 O 0.93773(14) 0.81954(14) 0.24365(10) 0.0298(5) Uani 1 1 d . . . 
O12 O 0.81137(14) 0.93825(14) 0.25786(10) 0.0275(4) Uani 1 1 d . . . 
C41 C 0.4506(2) 0.4331(2) 0.25348(14) 0.0240(6) Uani 1 1 d . . . 
C42 C 0.3465(2) 0.3440(2) 0.25285(14) 0.0286(7) Uani 1 1 d . . . 
C43 C 0.3607(2) 0.2511(2) 0.20232(16) 0.0405(8) Uani 1 1 d . . . 
H43A H 0.3702 0.2818 0.1596 0.061 Uiso 1 1 calc R . . 
H43B H 0.2955 0.1956 0.2008 0.061 Uiso 1 1 calc R . . 
H43C H 0.4255 0.2173 0.2148 0.061 Uiso 1 1 calc R . . 
C44 C 0.3289(3) 0.2966(3) 0.32066(16) 0.0516(9) Uani 1 1 d . . . 
H44A H 0.3933 0.2635 0.3345 0.077 Uiso 1 1 calc R . . 
H44B H 0.2638 0.2409 0.3186 0.077 Uiso 1 1 calc R . . 
H44C H 0.3183 0.3555 0.3517 0.077 Uiso 1 1 calc R . . 
C45 C 0.2449(2) 0.4003(2) 0.23209(16) 0.0387(8) Uani 1 1 d . . . 
H45A H 0.2310 0.4528 0.2663 0.058 Uiso 1 1 calc R . . 
H45B H 0.1803 0.3446 0.2248 0.058 Uiso 1 1 calc R . . 
H45C H 0.2598 0.4388 0.1921 0.058 Uiso 1 1 calc R . . 
C46 C 0.8689(2) 0.5091(2) 0.34463(13) 0.0228(6) Uani 1 1 d . . . 
C47 C 0.9430(2) 0.4258(2) 0.37053(14) 0.0268(6) Uani 1 1 d . . . 
C48 C 0.9830(3) 0.3649(2) 0.31053(16) 0.0426(9) Uani 1 1 d . . . 
H48A H 1.0387 0.3203 0.3246 0.064 Uiso 1 1 calc R . . 
H48B H 1.0148 0.4186 0.2803 0.064 Uiso 1 1 calc R . . 
H48C H 0.9207 0.3177 0.2890 0.064 Uiso 1 1 calc R . . 
C49 C 1.0439(3) 0.4922(3) 0.40796(18) 0.0527(10) Uani 1 1 d . . . 
H49A H 1.0189 0.5346 0.4440 0.079 Uiso 1 1 calc R . . 
H49B H 1.0845 0.5420 0.3787 0.079 Uiso 1 1 calc R . . 
H49C H 1.0919 0.4418 0.4248 0.079 Uiso 1 1 calc R . . 
C50 C 0.8792(2) 0.3430(2) 0.41498(16) 0.0395(8) Uani 1 1 d . . . 
H50A H 0.9281 0.2928 0.4311 0.059 Uiso 1 1 calc R . . 
H50B H 0.8168 0.3011 0.3903 0.059 Uiso 1 1 calc R . . 
H50C H 0.8524 0.3826 0.4516 0.059 Uiso 1 1 calc R . . 
C51 C 0.4883(2) 0.8319(2) 0.15347(14) 0.0260(6) Uani 1 1 d . . . 
C52 C 0.4157(2) 0.9015(2) 0.11332(14) 0.0293(7) Uani 1 1 d . . . 
C53 C 0.3202(2) 0.9285(3) 0.15656(16) 0.0427(8) Uani 1 1 d . . . 
H53A H 0.2772 0.8602 0.1690 0.064 Uiso 1 1 calc R . . 
H53B H 0.2727 0.9714 0.1322 0.064 Uiso 1 1 calc R . . 
H53C H 0.3512 0.9707 0.1955 0.064 Uiso 1 1 calc R . . 
C54 C 0.4855(3) 1.0121(2) 0.09715(17) 0.0463(9) Uani 1 1 d . . . 
H54A H 0.5124 1.0527 0.1374 0.069 Uiso 1 1 calc R . . 
H54B H 0.4398 1.0558 0.0720 0.069 Uiso 1 1 calc R . . 
H54C H 0.5479 0.9973 0.0719 0.069 Uiso 1 1 calc R . . 
C55 C 0.3661(3) 0.8396(3) 0.05017(16) 0.0463(9) Uani 1 1 d . . . 
H55A H 0.4255 0.8238 0.0227 0.069 Uiso 1 1 calc R . . 
H55B H 0.3196 0.8850 0.0271 0.069 Uiso 1 1 calc R . . 
H55C H 0.3220 0.7708 0.0609 0.069 Uiso 1 1 calc R . . 
C56 C 0.9101(2) 0.9143(2) 0.25920(14) 0.0287(7) Uani 1 1 d . . . 
C57 C 1.0043(2) 1.0090(2) 0.28080(16) 0.0323(7) Uani 1 1 d . . . 
C58 C 1.1131(2) 0.9630(2) 0.29754(18) 0.0490(9) Uani 1 1 d . . . 
H58A H 1.1706 1.0236 0.3106 0.073 Uiso 1 1 calc R . . 
H58B H 1.1354 0.9237 0.2595 0.073 Uiso 1 1 calc R . . 
H58C H 1.1017 0.9129 0.3331 0.073 Uiso 1 1 calc R . . 
C59 C 1.0205(3) 1.0858(3) 0.22236(17) 0.0505(9) Uani 1 1 d . . . 
H59A H 0.9517 1.1142 0.2120 0.076 Uiso 1 1 calc R . . 
H59B H 1.0414 1.0443 0.1847 0.076 Uiso 1 1 calc R . . 
H59C H 1.0784 1.1469 0.2338 0.076 Uiso 1 1 calc R . . 
C60 C 0.9695(2) 1.0724(2) 0.34112(16) 0.0416(8) Uani 1 1 d . . . 
H60A H 0.9038 1.1055 0.3298 0.062 Uiso 1 1 calc R . . 
H60B H 1.0292 1.1300 0.3555 0.062 Uiso 1 1 calc R . . 
H60C H 0.9536 1.0218 0.3760 0.062 Uiso 1 1 calc R . . 
 
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 
Co1 0.02071(18) 0.01885(18) 0.0216(2) -0.00271(15) 0.00375(15) 0.00328(14) 
Co2 0.02218(18) 0.02138(19) 0.0210(2) -0.00212(15) 0.00418(15) 0.00373(15) 
Co3 0.02149(18) 0.02043(19) 0.0247(2) -0.00072(16) 0.00517(16) 0.00319(15) 
Co4 0.02258(18) 0.01970(18) 0.0250(2) -0.00160(16) 0.00291(16) 0.00349(15) 
O1 0.0226(9) 0.0181(9) 0.0210(10) -0.0042(8) 0.0029(8) 0.0055(7) 
O2 0.0221(9) 0.0188(9) 0.0231(11) -0.0056(8) 0.0012(8) 0.0036(7) 
O3 0.0205(9) 0.0192(9) 0.0217(10) -0.0042(8) 0.0049(8) 0.0031(7) 
O4 0.0239(9) 0.0236(9) 0.0206(11) 0.0027(8) 0.0038(8) 0.0033(8) 
C1 0.0241(14) 0.0242(14) 0.0242(16) -0.0053(12) -0.0014(12) 0.0109(11) 
C2 0.0254(14) 0.0244(14) 0.0402(19) -0.0050(13) -0.0024(13) 0.0072(12) 
C3 0.0394(18) 0.0248(15) 0.052(2) -0.0092(15) -0.0096(16) 0.0090(14) 
C4 0.0447(19) 0.0370(18) 0.043(2) -0.0169(15) -0.0058(16) 0.0201(16) 
C5 0.0359(17) 0.0428(18) 0.0283(18) -0.0112(14) 0.0010(14) 0.0193(15) 
C6 0.0450(19) 0.061(2) 0.036(2) -0.0118(17) 0.0065(16) 0.0276(18) 
C7 0.0390(18) 0.072(2) 0.034(2) -0.0041(18) 0.0180(15) 0.0240(18) 
C8 0.0274(15) 0.0506(19) 0.0319(18) 0.0009(15) 0.0082(14) 0.0108(14) 
C9 0.0284(15) 0.0307(15) 0.0242(16) -0.0057(12) -0.0013(12) 0.0136(13) 
C10 0.0404(18) 0.066(2) 0.052(2) 0.0042(19) 0.0219(17) 0.0007(17) 
N1 0.0233(12) 0.0389(14) 0.0248(14) 0.0003(11) 0.0048(10) 0.0095(11) 
C11 0.0250(14) 0.0189(13) 0.0267(16) 0.0001(12) 0.0038(12) -0.0006(11) 
C12 0.0307(15) 0.0217(14) 0.0334(18) -0.0018(13) -0.0043(13) 0.0019(12) 
C13 0.0405(17) 0.0305(16) 0.038(2) 0.0021(14) -0.0136(15) -0.0007(14) 
C14 0.053(2) 0.0324(17) 0.0264(18) -0.0072(14) -0.0048(15) -0.0007(15) 
C15 0.0381(16) 0.0255(15) 0.0294(18) -0.0085(13) 0.0016(14) -0.0031(13) 
C16 0.056(2) 0.0336(17) 0.037(2) -0.0154(15) 0.0084(17) 0.0035(16) 
C17 0.048(2) 0.0349(17) 0.045(2) -0.0162(16) 0.0074(17) 0.0127(15) 
C18 0.0360(16) 0.0244(15) 0.0393(19) -0.0080(13) 0.0056(14) 0.0066(13) 
C19 0.0291(14) 0.0196(13) 0.0274(16) -0.0020(12) 0.0037(13) 0.0028(11) 
C20 0.050(2) 0.0387(18) 0.054(2) -0.0115(17) 0.0032(17) 0.0218(16) 
N2 0.0265(12) 0.0201(11) 0.0288(14) -0.0051(10) 0.0047(10) 0.0028(10) 
C21 0.0245(13) 0.0139(12) 0.0295(16) -0.0041(11) 0.0069(12) 0.0030(10) 
C22 0.0253(14) 0.0245(14) 0.0315(17) 0.0013(12) 0.0055(12) 0.0069(12) 
C23 0.0243(14) 0.0236(15) 0.058(2) 0.0035(15) 0.0090(14) 0.0085(12) 
C24 0.0283(15) 0.0288(15) 0.049(2) -0.0007(15) 0.0186(15) 0.0083(13) 
C25 0.0284(14) 0.0161(13) 0.0372(18) -0.0063(12) 0.0143(13) -0.0012(11) 
C26 0.0352(16) 0.0327(16) 0.0365(19) -0.0079(14) 0.0189(14) 0.0000(13) 
C27 0.0466(18) 0.0370(17) 0.0232(17) -0.0047(14) 0.0132(14) -0.0005(14) 
C28 0.0334(15) 0.0232(14) 0.0239(16) -0.0009(12) 0.0036(13) -0.0004(12) 
C29 0.0437(17) 0.0348(16) 0.0232(17) -0.0008(13) 0.0051(14) 0.0045(14) 
C30 0.0277(14) 0.0166(13) 0.0299(17) -0.0031(12) 0.0086(12) 0.0003(11) 
N3 0.0245(11) 0.0186(11) 0.0234(13) -0.0029(10) 0.0043(10) 0.0003(9) 
C31 0.0234(14) 0.0363(16) 0.0246(16) 0.0067(13) 0.0044(12) 0.0085(12) 
C32 0.0371(16) 0.0410(18) 0.0300(18) 0.0072(14) 0.0030(14) 0.0032(14) 
C33 0.049(2) 0.060(2) 0.043(2) 0.0217(19) 0.0119(18) -0.0028(18) 
C34 0.0444(19) 0.082(3) 0.032(2) 0.022(2) 0.0135(17) 0.0126(19) 
C35 0.0321(16) 0.064(2) 0.0236(18) 0.0087(16) 0.0060(14) 0.0170(16) 
C36 0.0443(19) 0.078(3) 0.0197(17) 0.0008(17) 0.0055(15) 0.0287(19) 
C37 0.0426(18) 0.062(2) 0.0245(18) -0.0105(16) -0.0002(14) 0.0238(17) 
C38 0.0274(15) 0.0448(18) 0.0229(17) -0.0070(14) -0.0039(12) 0.0186(14) 
C39 0.0248(14) 0.0436(17) 0.0247(17) 0.0044(14) 0.0051(12) 0.0119(13) 
C40 0.0399(17) 0.0410(18) 0.0329(19) -0.0185(15) -0.0053(14) 0.0139(15) 
N4 0.0257(12) 0.0346(13) 0.0232(14) -0.0040(11) 0.0007(10) 0.0115(10) 
O5 0.0242(9) 0.0214(9) 0.0257(11) -0.0036(8) 0.0016(8) 0.0028(8) 
O6 0.0263(9) 0.0212(9) 0.0244(11) -0.0048(8) 0.0046(8) 0.0008(8) 
O7 0.0230(9) 0.0273(10) 0.0250(11) -0.0022(8) 0.0038(8) 0.0074(8) 
O8 0.0253(9) 0.0222(10) 0.0286(11) 0.0000(8) 0.0028(8) 0.0057(8) 
O9 0.0280(10) 0.0252(10) 0.0280(12) 0.0010(9) 0.0039(8) 0.0067(8) 
O10 0.0276(10) 0.0254(10) 0.0284(12) -0.0005(9) 0.0000(9) 0.0085(8) 
O11 0.0289(10) 0.0215(10) 0.0387(13) -0.0001(9) 0.0116(9) 0.0006(8) 
O12 0.0236(10) 0.0230(10) 0.0355(12) 0.0011(9) 0.0024(9) 0.0017(8) 
C41 0.0237(14) 0.0169(13) 0.0328(18) -0.0048(12) 0.0077(13) 0.0071(11) 
C42 0.0291(15) 0.0248(14) 0.0292(17) -0.0042(12) 0.0023(13) -0.0051(12) 
C43 0.0367(17) 0.0277(16) 0.054(2) -0.0138(15) 0.0008(15) -0.0029(13) 
C44 0.055(2) 0.052(2) 0.041(2) 0.0114(17) 0.0008(17) -0.0218(17) 
C45 0.0264(15) 0.0430(18) 0.046(2) -0.0059(15) 0.0096(14) 0.0011(14) 
C46 0.0260(14) 0.0180(13) 0.0240(16) -0.0048(11) -0.0040(12) 0.0041(11) 
C47 0.0230(14) 0.0252(14) 0.0329(18) 0.0024(13) -0.0012(12) 0.0061(12) 
C48 0.0447(18) 0.0387(18) 0.052(2) 0.0130(16) 0.0179(16) 0.0256(16) 
C49 0.0407(19) 0.053(2) 0.063(3) 0.0151(19) -0.0178(18) 0.0048(17) 
C50 0.0366(17) 0.0374(17) 0.049(2) 0.0150(16) 0.0102(15) 0.0142(14) 
C51 0.0237(14) 0.0303(15) 0.0242(16) 0.0004(13) 0.0057(12) 0.0034(12) 
C52 0.0324(15) 0.0270(15) 0.0296(18) 0.0040(13) 0.0008(13) 0.0077(13) 
C53 0.0376(17) 0.0481(19) 0.047(2) 0.0051(17) 0.0026(15) 0.0205(16) 
C54 0.054(2) 0.0361(18) 0.049(2) 0.0146(16) -0.0028(17) 0.0041(16) 
C55 0.062(2) 0.0385(18) 0.039(2) 0.0010(16) -0.0114(17) 0.0140(17) 
C56 0.0317(16) 0.0240(15) 0.0295(17) 0.0032(13) 0.0041(13) -0.0004(12) 
C57 0.0261(14) 0.0208(14) 0.049(2) 0.0039(14) 0.0028(14) -0.0009(12) 
C58 0.0324(17) 0.0316(17) 0.081(3) -0.0036(18) -0.0045(17) -0.0001(14) 
C59 0.052(2) 0.0378(19) 0.058(3) 0.0141(17) 0.0091(18) -0.0105(16) 
C60 0.0413(18) 0.0292(16) 0.051(2) -0.0076(15) -0.0020(16) -0.0015(14) 
 
_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 O7 2.0074(17) . ? 
Co1 O3 2.0810(16) . ? 
Co1 O5 2.0873(18) . ? 
Co1 O1 2.1329(17) . ? 
Co1 N3 2.137(2) . ? 
Co1 O2 2.1775(17) . ? 
Co2 O6 1.9985(17) . ? 
Co2 O4 2.0722(17) . ? 
Co2 O9 2.0813(17) . ? 
Co2 O3 2.1425(17) . ? 
Co2 N4 2.155(2) . ? 
Co2 O1 2.1787(16) . ? 
Co3 O11 1.9922(18) . ? 
Co3 O8 2.0457(17) . ? 
Co3 O1 2.0798(17) . ? 
Co3 O2 2.1440(17) . ? 
Co3 N1 2.147(2) . ? 
Co3 O4 2.1773(17) . ? 
Co4 O10 2.0037(18) . ? 
Co4 O12 2.0800(17) . ? 
Co4 O2 2.0828(17) . ? 
Co4 O4 2.1194(18) . ? 
Co4 N2 2.138(2) . ? 
Co4 O3 2.1891(16) . ? 
O1 C1 1.354(3) . ? 
O2 C11 1.345(3) . ? 
O3 C21 1.357(3) . ? 
O4 C31 1.350(3) . ? 
C1 C2 1.369(4) . ? 
C1 C9 1.435(3) . ? 
C2 C3 1.409(4) . ? 
C3 C4 1.363(4) . ? 
C4 C5 1.404(4) . ? 
C5 C9 1.409(4) . ? 
C5 C6 1.417(4) . ? 
C6 C7 1.354(4) . ? 
C7 C8 1.403(4) . ? 
C8 N1 1.334(3) . ? 
C8 C10 1.491(4) . ? 
C9 N1 1.372(3) . ? 
C11 C12 1.365(4) . ? 
C11 C19 1.431(3) . ? 
C12 C13 1.405(4) . ? 
C13 C14 1.363(4) . ? 
C14 C15 1.412(4) . ? 
C15 C19 1.403(4) . ? 
C15 C16 1.417(4) . ? 
C16 C17 1.358(4) . ? 
C17 C18 1.403(4) . ? 
C18 N2 1.334(3) . ? 
C18 C20 1.501(4) . ? 
C19 N2 1.376(3) . ? 
C21 C22 1.369(3) . ? 
C21 C30 1.419(4) . ? 
C22 C23 1.413(3) . ? 
C23 C24 1.361(4) . ? 
C24 C25 1.404(4) . ? 
C25 C26 1.415(4) . ? 
C25 C30 1.419(3) . ? 
C26 C27 1.351(4) . ? 
C27 C28 1.409(3) . ? 
C28 N3 1.328(3) . ? 
C28 C29 1.494(4) . ? 
C30 N3 1.381(3) . ? 
C31 C32 1.371(4) . ? 
C31 C39 1.431(4) . ? 
C32 C33 1.404(4) . ? 
C33 C34 1.358(5) . ? 
C34 C35 1.409(4) . ? 
C35 C36 1.407(5) . ? 
C35 C39 1.422(4) . ? 
C36 C37 1.353(4) . ? 
C37 C38 1.415(4) . ? 
C38 N4 1.329(4) . ? 
C38 C40 1.499(4) . ? 
C39 N4 1.373(3) . ? 
O5 C41 1.257(3) . ? 
O6 C41 1.276(3) . ? 
O7 C46 1.268(3) . ? 
O8 C46 1.258(3) . ? 
O9 C51 1.265(3) . ? 
O10 C51 1.272(3) . ? 
O11 C56 1.270(3) . ? 
O12 C56 1.263(3) . ? 
C41 C42 1.537(3) . ? 
C42 C44 1.520(4) . ? 
C42 C43 1.527(4) . ? 
C42 C45 1.535(4) . ? 
C46 C47 1.531(3) . ? 
C47 C50 1.521(3) . ? 
C47 C49 1.524(4) . ? 
C47 C48 1.529(4) . ? 
C51 C52 1.529(4) . ? 
C52 C55 1.520(4) . ? 
C52 C54 1.533(4) . ? 
C52 C53 1.537(4) . ? 
C56 C57 1.538(4) . ? 
C57 C60 1.525(4) . ? 
C57 C58 1.526(4) . ? 
C57 C59 1.534(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 
 _geom_angle_publ_flag 
O7 Co1 O3 166.79(7) . . ? 
O7 Co1 O5 105.69(7) . . ? 
O3 Co1 O5 84.86(7) . . ? 
O7 Co1 O1 86.31(7) . . ? 
O3 Co1 O1 86.04(6) . . ? 
O5 Co1 O1 88.55(7) . . ? 
O7 Co1 N3 107.66(8) . . ? 
O3 Co1 N3 79.73(7) . . ? 
O5 Co1 N3 90.12(7) . . ? 
O1 Co1 N3 165.77(7) . . ? 
O7 Co1 O2 92.28(7) . . ? 
O3 Co1 O2 76.28(6) . . ? 
O5 Co1 O2 160.27(7) . . ? 
O1 Co1 O2 84.46(6) . . ? 
N3 Co1 O2 92.15(7) . . ? 
O6 Co2 O4 165.48(7) . . ? 
O6 Co2 O9 106.39(7) . . ? 
O4 Co2 O9 86.03(7) . . ? 
O6 Co2 O3 86.83(7) . . ? 
O4 Co2 O3 85.93(7) . . ? 
O9 Co2 O3 88.81(7) . . ? 
O6 Co2 N4 108.08(8) . . ? 
O4 Co2 N4 78.48(8) . . ? 
O9 Co2 N4 91.37(7) . . ? 
O3 Co2 N4 164.36(8) . . ? 
O6 Co2 O1 89.73(7) . . ? 
O4 Co2 O1 76.95(6) . . ? 
O9 Co2 O1 161.72(7) . . ? 
O3 Co2 O1 83.42(6) . . ? 
N4 Co2 O1 91.73(7) . . ? 
O11 Co3 O8 104.53(8) . . ? 
O11 Co3 O1 167.37(7) . . ? 
O8 Co3 O1 86.04(7) . . ? 
O11 Co3 O2 86.90(7) . . ? 
O8 Co3 O2 87.82(7) . . ? 
O1 Co3 O2 86.60(6) . . ? 
O11 Co3 N1 108.09(8) . . ? 
O8 Co3 N1 87.80(8) . . ? 
O1 Co3 N1 78.79(7) . . ? 
O2 Co3 N1 165.00(8) . . ? 
O11 Co3 O4 91.69(7) . . ? 
O8 Co3 O4 161.20(6) . . ? 
O1 Co3 O4 76.82(6) . . ? 
O2 Co3 O4 83.54(6) . . ? 
N1 Co3 O4 96.27(8) . . ? 
O10 Co4 O12 108.52(7) . . ? 
O10 Co4 O2 165.24(7) . . ? 
O12 Co4 O2 84.75(7) . . ? 
O10 Co4 O4 87.53(7) . . ? 
O12 Co4 O4 88.02(7) . . ? 
O2 Co4 O4 86.48(7) . . ? 
O10 Co4 N2 107.06(8) . . ? 
O12 Co4 N2 88.04(8) . . ? 
O2 Co4 N2 79.14(7) . . ? 
O4 Co4 N2 165.38(8) . . ? 
O10 Co4 O3 89.95(7) . . ? 
O12 Co4 O3 159.40(6) . . ? 
O2 Co4 O3 75.99(6) . . ? 
O4 Co4 O3 83.63(6) . . ? 
N2 Co4 O3 95.33(7) . . ? 
C1 O1 Co3 110.35(14) . . ? 
C1 O1 Co1 131.94(15) . . ? 
Co3 O1 Co1 94.36(7) . . ? 
C1 O1 Co2 119.35(16) . . ? 
Co3 O1 Co2 102.79(7) . . ? 
Co1 O1 Co2 92.59(6) . . ? 
C11 O2 Co4 109.44(14) . . ? 
C11 O2 Co3 132.81(15) . . ? 
Co4 O2 Co3 94.44(7) . . ? 
C11 O2 Co1 119.77(14) . . ? 
Co4 O2 Co1 103.78(7) . . ? 
Co3 O2 Co1 91.30(7) . . ? 
C21 O3 Co1 108.50(15) . . ? 
C21 O3 Co2 134.65(17) . . ? 
Co1 O3 Co2 95.11(6) . . ? 
C21 O3 Co4 118.30(14) . . ? 
Co1 O3 Co4 103.44(7) . . ? 
Co2 O3 Co4 91.57(6) . . ? 
C31 O4 Co2 110.29(17) . . ? 
C31 O4 Co4 133.16(16) . . ? 
Co2 O4 Co4 95.58(6) . . ? 
C31 O4 Co3 117.22(15) . . ? 
Co2 O4 Co3 103.09(7) . . ? 
Co4 O4 Co3 92.45(7) . . ? 
O1 C1 C2 124.2(2) . . ? 
O1 C1 C9 117.2(2) . . ? 
C2 C1 C9 118.6(2) . . ? 
C1 C2 C3 121.1(3) . . ? 
C4 C3 C2 120.6(3) . . ? 
C3 C4 C5 120.2(3) . . ? 
C4 C5 C9 119.7(3) . . ? 
C4 C5 C6 124.4(3) . . ? 
C9 C5 C6 115.9(3) . . ? 
C7 C6 C5 120.1(3) . . ? 
C6 C7 C8 121.0(3) . . ? 
N1 C8 C7 121.1(3) . . ? 
N1 C8 C10 117.9(3) . . ? 
C7 C8 C10 121.0(3) . . ? 
N1 C9 C5 123.4(2) . . ? 
N1 C9 C1 117.2(2) . . ? 
C5 C9 C1 119.4(3) . . ? 
C8 N1 C9 118.5(2) . . ? 
C8 N1 Co3 131.3(2) . . ? 
C9 N1 Co3 108.76(16) . . ? 
O2 C11 C12 124.2(2) . . ? 
O2 C11 C19 118.0(2) . . ? 
C12 C11 C19 117.8(3) . . ? 
C11 C12 C13 121.6(3) . . ? 
C14 C13 C12 121.1(3) . . ? 
C13 C14 C15 119.4(3) . . ? 
C19 C15 C14 119.4(3) . . ? 
C19 C15 C16 117.0(3) . . ? 
C14 C15 C16 123.5(3) . . ? 
C17 C16 C15 119.4(3) . . ? 
C16 C17 C18 120.9(3) . . ? 
N2 C18 C17 121.2(3) . . ? 
N2 C18 C20 118.2(3) . . ? 
C17 C18 C20 120.7(3) . . ? 
N2 C19 C15 122.6(2) . . ? 
N2 C19 C11 116.9(3) . . ? 
C15 C19 C11 120.5(3) . . ? 
C18 N2 C19 118.8(2) . . ? 
C18 N2 Co4 131.5(2) . . ? 
C19 N2 Co4 108.29(16) . . ? 
O3 C21 C22 123.4(2) . . ? 
O3 C21 C30 117.7(2) . . ? 
C22 C21 C30 119.0(2) . . ? 
C21 C22 C23 120.6(3) . . ? 
C24 C23 C22 120.7(3) . . ? 
C23 C24 C25 120.5(2) . . ? 
C24 C25 C26 124.7(2) . . ? 
C24 C25 C30 118.8(3) . . ? 
C26 C25 C30 116.4(3) . . ? 
C27 C26 C25 120.3(2) . . ? 
C26 C27 C28 120.7(3) . . ? 
N3 C28 C27 121.1(3) . . ? 
N3 C28 C29 118.5(2) . . ? 
C27 C28 C29 120.4(3) . . ? 
N3 C30 C25 122.0(3) . . ? 
N3 C30 C21 118.1(2) . . ? 
C25 C30 C21 119.9(2) . . ? 
C28 N3 C30 119.3(2) . . ? 
C28 N3 Co1 132.45(18) . . ? 
C30 N3 Co1 107.14(16) . . ? 
O4 C31 C32 124.2(3) . . ? 
O4 C31 C39 116.6(2) . . ? 
C32 C31 C39 119.2(3) . . ? 
C31 C32 C33 120.3(3) . . ? 
C34 C33 C32 121.5(3) . . ? 
C33 C34 C35 120.4(3) . . ? 
C36 C35 C34 125.6(3) . . ? 
C36 C35 C39 115.8(3) . . ? 
C34 C35 C39 118.6(3) . . ? 
C37 C36 C35 121.1(3) . . ? 
C36 C37 C38 119.8(3) . . ? 
N4 C38 C37 121.6(3) . . ? 
N4 C38 C40 118.8(2) . . ? 
C37 C38 C40 119.5(3) . . ? 
N4 C39 C35 122.9(3) . . ? 
N4 C39 C31 117.5(2) . . ? 
C35 C39 C31 119.6(3) . . ? 
C38 N4 C39 118.6(2) . . ? 
C38 N4 Co2 132.89(19) . . ? 
C39 N4 Co2 107.86(18) . . ? 
C41 O5 Co1 128.25(16) . . ? 
C41 O6 Co2 128.57(18) . . ? 
C46 O7 Co1 126.61(16) . . ? 
C46 O8 Co3 129.25(17) . . ? 
C51 O9 Co2 128.72(19) . . ? 
C51 O10 Co4 129.35(17) . . ? 
C56 O11 Co3 126.88(16) . . ? 
C56 O12 Co4 128.52(16) . . ? 
O5 C41 O6 126.5(2) . . ? 
O5 C41 C42 119.0(2) . . ? 
O6 C41 C42 114.4(2) . . ? 
C44 C42 C43 110.3(2) . . ? 
C44 C42 C45 109.2(2) . . ? 
C43 C42 C45 109.7(2) . . ? 
C44 C42 C41 111.4(2) . . ? 
C43 C42 C41 108.7(2) . . ? 
C45 C42 C41 107.5(2) . . ? 
O8 C46 O7 126.0(2) . . ? 
O8 C46 C47 115.9(2) . . ? 
O7 C46 C47 118.1(2) . . ? 
C50 C47 C49 110.8(3) . . ? 
C50 C47 C48 110.5(2) . . ? 
C49 C47 C48 109.1(2) . . ? 
C50 C47 C46 111.4(2) . . ? 
C49 C47 C46 107.7(2) . . ? 
C48 C47 C46 107.3(2) . . ? 
O9 C51 O10 125.6(3) . . ? 
O9 C51 C52 119.0(3) . . ? 
O10 C51 C52 115.4(2) . . ? 
C55 C52 C51 112.0(2) . . ? 
C55 C52 C54 110.2(2) . . ? 
C51 C52 C54 109.5(2) . . ? 
C55 C52 C53 109.3(3) . . ? 
C51 C52 C53 107.8(2) . . ? 
C54 C52 C53 107.9(2) . . ? 
O12 C56 O11 125.7(3) . . ? 
O12 C56 C57 116.7(2) . . ? 
O11 C56 C57 117.7(2) . . ? 
C60 C57 C58 109.5(3) . . ? 
C60 C57 C59 110.6(2) . . ? 
C58 C57 C59 109.9(2) . . ? 
C60 C57 C56 109.4(2) . . ? 
C58 C57 C56 111.0(2) . . ? 
C59 C57 C56 106.6(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.759 
_diffrn_reflns_theta_full              28.53 
_diffrn_measured_fraction_theta_full   0.759 
_refine_diff_density_max    0.432 
_refine_diff_density_min   -0.407 
_refine_diff_density_rms    0.063 

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{a5979671-0d91-4d05-9441-662d1d754c75}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{a5979671-0d91-4d05-9441-662d1d754c75}" "_publcif_info_datablock.publ_exptl"

loop_
_publcif_info_cif.paper_type
 EE



_publcif_funding_html
;
;