# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_470-MOF
_database_code_depnum_ccdc_archive 'CCDC 1031076'
_audit_update_record             
;
2014-11-01 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20

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'
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           Trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   16.789(2)
_cell_length_b                   16.789(2)
_cell_length_c                   15.144(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3696.5(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    2192
_cell_measurement_theta_min      3.8710
_cell_measurement_theta_max      27.1750

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_T_max  0.8934
_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      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8889
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         26.36
_reflns_number_total             2526
_reflns_number_gt                1873
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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. 
;

_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)+(0.1286P)²+0.0000P] 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         2526
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1710
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.3333 0.6667 0.7500 0.0460(3) Uani 1 6 d S . .
Co2 Co 0.3333 0.6667 0.51195(5) 0.0561(3) Uani 1 3 d S . .
C1 C 0.48867(19) 0.70243(19) 0.6136(2) 0.0626(7) Uani 1 1 d . . .
C2 C 0.58886(17) 0.73407(17) 0.61970(18) 0.0544(6) Uani 1 1 d . . .
C3 C 0.64658(19) 0.7754(2) 0.5488(2) 0.0684(8) Uani 1 1 d . . .
H3 H 0.6227 0.7832 0.4962 0.082 Uiso 1 1 calc R . .
C4 C 0.7388(2) 0.8050(2) 0.5549(2) 0.0731(9) Uani 1 1 d . . .
H4 H 0.7775 0.8332 0.5069 0.088 Uiso 1 1 calc R . .
C5 C 0.77304(18) 0.79261(17) 0.6319(2) 0.0583(7) Uani 1 1 d . . .
C6 C 0.7181(2) 0.7517(2) 0.7030(2) 0.0664(7) Uani 1 1 d . . .
H6 H 0.7426 0.7437 0.7551 0.080 Uiso 1 1 calc R . .
C7 C 0.6252(2) 0.7223(2) 0.6967(2) 0.0646(7) Uani 1 1 d . . .
H7 H 0.5871 0.6944 0.7450 0.078 Uiso 1 1 calc R . .
C8 C 0.93048(19) 0.91056(18) 0.63466(17) 0.0504(6) Uani 1 1 d . . .
C9 C 0.90876(18) 0.97975(18) 0.63455(17) 0.0515(6) Uani 1 1 d . . .
H9 H 0.8479 0.9662 0.6344 0.062 Uiso 1 1 calc R . .
O1 O 0.43896(15) 0.66585(14) 0.67762(17) 0.0777(7) Uani 1 1 d . . .
O2 O 0.46197(13) 0.71535(16) 0.53929(17) 0.0787(7) Uani 1 1 d . . .
O3 O 0.86607(13) 0.81869(12) 0.63943(16) 0.0710(6) Uani 1 1 d . . .
O4 O 0.3333 0.6667 0.36650(13) 0.0500(8) Uani 1 3 d S . .
H4A H 0.3375 0.6229 0.3485 0.075 Uiso 0.11 1 d PR A 3
H4B H 0.2853 0.6625 0.3485 0.075 Uiso 0.11 1 d PR A 3
H4A' H 0.2853 0.6625 0.3485 0.075 Uiso 0.11 1 d PR . .
H4B' H 0.3771 0.7147 0.3485 0.075 Uiso 0.11 1 d PR . .
H4A" H 0.3771 0.7147 0.3485 0.075 Uiso 0.11 1 d PR A 1
H4B" H 0.3375 0.6229 0.3485 0.075 Uiso 0.11 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0350(3) 0.0350(3) 0.0681(6) 0.000 0.000 0.01752(16)
Co2 0.0485(3) 0.0485(3) 0.0714(5) 0.000 0.000 0.02424(16)
C1 0.0484(15) 0.0467(14) 0.095(2) 0.0078(14) 0.0105(15) 0.0254(12)
C2 0.0402(13) 0.0431(13) 0.0769(17) 0.0044(12) 0.0093(12) 0.0184(11)
C3 0.0456(14) 0.0732(19) 0.0788(18) 0.0130(15) 0.0022(13) 0.0240(14)
C4 0.0450(15) 0.076(2) 0.086(2) 0.0163(16) 0.0132(15) 0.0209(15)
C5 0.0407(13) 0.0379(12) 0.0910(19) 0.0016(13) 0.0025(13) 0.0156(11)
C6 0.0600(18) 0.0561(16) 0.0802(18) 0.0033(15) -0.0046(14) 0.0268(14)
C7 0.0549(16) 0.0585(17) 0.0777(18) 0.0070(13) 0.0154(14) 0.0263(14)
C8 0.0437(13) 0.0400(13) 0.0644(14) 0.0032(11) 0.0010(11) 0.0186(11)
C9 0.0391(12) 0.0459(13) 0.0689(15) 0.0022(11) 0.0015(11) 0.0208(11)
O1 0.0561(12) 0.0679(14) 0.1153(18) 0.0245(12) 0.0328(12) 0.0356(10)
O2 0.0437(11) 0.0775(15) 0.1071(17) 0.0144(12) 0.0057(11) 0.0245(10)
O3 0.0411(10) 0.0379(10) 0.1291(17) 0.0073(10) -0.0026(10) 0.0161(8)
O4 0.0649(13) 0.0649(13) 0.0201(12) 0.000 0.000 0.0325(6)

_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 O1 2.091(2) 5_556 ?
Co1 O1 2.091(2) 2_665 ?
Co1 O1 2.091(2) 6_566 ?
Co1 O1 2.091(2) 3_565 ?
Co1 O1 2.091(2) 4_666 ?
Co1 O1 2.091(2) . ?
Co2 O2 1.934(2) 2_665 ?
Co2 O2 1.934(2) 3_565 ?
Co2 O2 1.934(2) . ?
Co2 O4 2.203(2) . ?
C1 O1 1.225(4) . ?
C1 O2 1.269(4) . ?
C1 C2 1.492(4) . ?
C2 C7 1.376(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.360(4) . ?
C5 O3 1.400(3) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.373(3) . ?
C8 C9 1.379(3) 2_765 ?
C8 C9 1.381(3) . ?
C9 C8 1.379(4) 3_675 ?
C9 H9 0.9300 . ?
O4 H4A 0.8200 . ?
O4 H4B 0.8200 . ?
O4 H4A' 0.8200 . ?
O4 H4B' 0.8200 . ?
O4 H4A" 0.8200 . ?
O4 H4B" 0.8200 . ?

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
O1 Co1 O1 85.46(14) 5_556 2_665 ?
O1 Co1 O1 95.03(10) 5_556 6_566 ?
O1 Co1 O1 84.49(12) 2_665 6_566 ?
O1 Co1 O1 84.49(12) 5_556 3_565 ?
O1 Co1 O1 95.03(10) 2_665 3_565 ?
O1 Co1 O1 179.35(11) 6_566 3_565 ?
O1 Co1 O1 95.03(10) 5_556 4_666 ?
O1 Co1 O1 179.35(11) 2_665 4_666 ?
O1 Co1 O1 95.03(10) 6_566 4_666 ?
O1 Co1 O1 85.46(14) 3_565 4_666 ?
O1 Co1 O1 179.35(11) 5_556 . ?
O1 Co1 O1 95.03(10) 2_665 . ?
O1 Co1 O1 85.46(14) 6_566 . ?
O1 Co1 O1 95.03(10) 3_565 . ?
O1 Co1 O1 84.49(12) 4_666 . ?
O2 Co2 O2 115.54(6) 2_665 3_565 ?
O2 Co2 O2 115.54(5) 2_665 . ?
O2 Co2 O2 115.54(5) 3_565 . ?
O2 Co2 O4 102.37(8) 2_665 . ?
O2 Co2 O4 102.37(8) 3_565 . ?
O2 Co2 O4 102.37(8) . . ?
O1 C1 O2 125.2(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 C2 115.2(3) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 C1 120.2(3) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 O3 117.6(3) . . ?
C4 C5 O3 120.8(3) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 C9 114.3(2) . 2_765 ?
O3 C8 C9 123.7(2) . . ?
C9 C8 C9 122.0(2) 2_765 . ?
C8 C9 C8 118.0(2) 3_675 . ?
C8 C9 H9 121.0 3_675 . ?
C8 C9 H9 121.0 . . ?
C1 O1 Co1 141.17(19) . . ?
C1 O2 Co2 122.20(19) . . ?
C8 O3 C5 118.4(2) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 109.5 . . ?
Co2 O4 H4A' 109.5 . . ?
H4A O4 H4A' 109.5 . . ?
Co2 O4 H4B' 109.5 . . ?
H4A O4 H4B' 109.5 . . ?
H4B O4 H4B' 109.5 . . ?
H4A' O4 H4B' 109.5 . . ?
Co2 O4 H4A" 109.5 . . ?
H4A O4 H4A" 109.5 . . ?
H4B O4 H4A" 109.5 . . ?
H4A' O4 H4A" 109.5 . . ?
Co2 O4 H4B" 109.5 . . ?
H4B O4 H4B" 109.5 . . ?
H4A' O4 H4B" 109.5 . . ?
H4B' O4 H4B" 109.5 . . ?
H4A" O4 H4B" 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -0.1(4) . . . . ?
O2 C1 C2 C7 -179.1(3) . . . . ?
O1 C1 C2 C3 179.9(3) . . . . ?
O2 C1 C2 C3 0.9(4) . . . . ?
C7 C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C5 O3 177.5(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
O3 C5 C6 C7 -177.9(2) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C1 C2 C7 C6 -179.8(3) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
O3 C8 C9 C8 176.31(16) . . . 3_675 ?
C9 C8 C9 C8 -0.2(6) 2_765 . . 3_675 ?
O2 C1 O1 Co1 -45.5(5) . . . . ?
C2 C1 O1 Co1 135.6(3) . . . . ?
O1 Co1 O1 C1 -3.6(4) 2_665 . . . ?
O1 Co1 O1 C1 -87.6(4) 6_566 . . . ?
O1 Co1 O1 C1 91.9(3) 3_565 . . . ?
O1 Co1 O1 C1 176.9(4) 4_666 . . . ?
O1 C1 O2 Co2 -6.5(4) . . . . ?
C2 C1 O2 Co2 172.40(19) . . . . ?
O2 Co2 O2 C1 90.5(2) 2_665 . . . ?
O2 Co2 O2 C1 -48.8(3) 3_565 . . . ?
O4 Co2 O2 C1 -159.1(2) . . . . ?
C9 C8 O3 C5 -174.3(3) 2_765 . . . ?
C9 C8 O3 C5 8.9(4) . . . . ?
C6 C5 O3 C8 -116.1(3) . . . . ?
C4 C5 O3 C8 66.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.087

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.008 0.465 -0.005 1559 169 ' '
_platon_squeeze_details          
;
;



#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_471-MOF
_database_code_depnum_ccdc_archive 'CCDC 1031077'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20

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'
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           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   17.4310(11)
_cell_length_b                   17.4310(11)
_cell_length_c                   48.043(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12641.7(17)
_cell_formula_units_Z            18
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4366
_cell_measurement_theta_min      3.6810
_cell_measurement_theta_max      27.6610

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3594
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_T_max  0.8840
_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      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15120
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2480
_reflns_number_gt                1817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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. 
;

_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)+(0.1400P)²+71.9873P] 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         2480
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2474
_refine_ls_wR_factor_gt          0.2356
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.6667 0.3333 0.0833 0.0299(4) Uani 1 6 d S . .
Co2 Co 0.6667 0.3333 0.008360(19) 0.0343(4) Uani 1 3 d S . .
C1 C 0.7527(3) 0.2597(3) 0.03905(11) 0.0467(12) Uani 1 1 d . . .
C2 C 0.8180(3) 0.2273(3) 0.04012(9) 0.0403(10) Uani 1 1 d . . .
C3 C 0.8444(4) 0.2041(4) 0.01605(11) 0.0595(14) Uani 1 1 d . . .
H3 H 0.8188 0.2049 -0.0009 0.071 Uiso 1 1 calc R . .
C4 C 0.9088(4) 0.1797(4) 0.01681(13) 0.0699(16) Uani 1 1 d . . .
H4 H 0.9260 0.1632 0.0006 0.084 Uiso 1 1 calc R . .
C5 C 0.9468(3) 0.1803(3) 0.04189(12) 0.0519(13) Uani 1 1 d . . .
C6 C 0.9195(4) 0.2000(4) 0.06594(12) 0.0638(15) Uani 1 1 d . . .
H6 H 0.9444 0.1979 0.0828 0.077 Uiso 1 1 calc R . .
C7 C 0.8544(4) 0.2234(4) 0.06512(10) 0.0544(12) Uani 1 1 d . . .
H7 H 0.8351 0.2365 0.0816 0.065 Uiso 1 1 calc R . .
C8 C 1.0069(3) 0.0819(3) 0.04170(10) 0.0419(10) Uani 1 1 d . . .
C9 C 1.0830(3) 0.0776(3) 0.04154(9) 0.0420(11) Uani 1 1 d . . .
H9 H 1.1383 0.1288 0.0413 0.050 Uiso 1 1 calc R . .
O1 O 0.7268(3) 0.2751(3) 0.06086(9) 0.0743(13) Uani 1 1 d . . .
O2 O 0.7298(2) 0.2702(2) 0.01485(8) 0.0606(10) Uani 1 1 d . . .
O3 O 1.0191(2) 0.1662(2) 0.04250(10) 0.0764(13) Uani 1 1 d . . .
O4 O 0.6667 0.3333 -0.03493(17) 0.089(3) Uani 1 3 d S . .
H4A H 0.6401 0.3599 -0.0408 0.134 Uiso 0.11 1 d PR A 3
H4B H 0.7197 0.3599 -0.0408 0.134 Uiso 0.11 1 d PR A 3
H4A' H 0.7197 0.3599 -0.0408 0.134 Uiso 0.11 1 d PR . .
H4B' H 0.6402 0.2803 -0.0408 0.134 Uiso 0.11 1 d PR . .
H4A" H 0.6402 0.2803 -0.0408 0.134 Uiso 0.11 1 d PR A 1
H4B" H 0.6401 0.3599 -0.0408 0.134 Uiso 0.11 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0293(5) 0.0293(5) 0.0311(7) 0.000 0.000 0.0146(3)
Co2 0.0342(5) 0.0342(5) 0.0346(6) 0.000 0.000 0.0171(2)
C1 0.044(3) 0.037(2) 0.065(3) -0.002(2) 0.003(2) 0.025(2)
C2 0.048(2) 0.037(2) 0.044(2) 0.0005(18) 0.0036(19) 0.027(2)
C3 0.067(3) 0.081(4) 0.053(3) -0.008(3) -0.003(2) 0.054(3)
C4 0.076(4) 0.084(4) 0.075(4) -0.019(3) 0.002(3) 0.059(4)
C5 0.041(3) 0.032(2) 0.089(4) 0.000(2) -0.006(2) 0.022(2)
C6 0.066(3) 0.067(4) 0.067(3) 0.008(3) -0.013(3) 0.039(3)
C7 0.064(3) 0.066(3) 0.044(3) 0.004(2) 0.004(2) 0.041(3)
C8 0.039(2) 0.028(2) 0.057(3) -0.0006(19) -0.002(2) 0.015(2)
C9 0.035(2) 0.032(2) 0.058(3) 0.0067(19) -0.0017(19) 0.016(2)
O1 0.086(3) 0.088(3) 0.077(3) -0.009(2) 0.020(2) 0.064(3)
O2 0.066(2) 0.069(2) 0.068(2) -0.0040(18) -0.0088(18) 0.050(2)
O3 0.0403(19) 0.0346(19) 0.157(4) -0.001(2) -0.013(2) 0.0208(16)
O4 0.103(4) 0.103(4) 0.062(5) 0.000 0.000 0.052(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 O1 2.088(4) . ?
Co1 O1 2.088(4) 3_665 ?
Co1 O1 2.088(4) 2_655 ?
Co1 O1 2.088(4) 17_554 ?
Co1 O1 2.088(4) 18_654 ?
Co1 O1 2.088(4) 16_544 ?
Co2 O2 1.931(4) . ?
Co2 O2 1.931(4) 2_655 ?
Co2 O2 1.931(4) 3_665 ?
Co2 O4 2.080(8) . ?
C1 O1 1.222(6) . ?
C1 O2 1.272(6) . ?
C1 C2 1.504(6) . ?
C2 C3 1.378(7) . ?
C2 C7 1.376(6) . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.357(8) . ?
C5 O3 1.400(6) . ?
C6 C7 1.386(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.366(6) . ?
C8 O3 1.376(5) . ?
C8 C9 1.409(6) 2_645 ?
C9 C8 1.409(6) 3_765 ?
C9 H9 0.9300 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O4 H4A' 0.8500 . ?
O4 H4B' 0.8500 . ?
O4 H4A" 0.8500 . ?
O4 H4B" 0.8500 . ?

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
O1 Co1 O1 95.68(18) . 3_665 ?
O1 Co1 O1 95.68(17) . 2_655 ?
O1 Co1 O1 95.68(17) 3_665 2_655 ?
O1 Co1 O1 83.6(3) . 17_554 ?
O1 Co1 O1 179.1(2) 3_665 17_554 ?
O1 Co1 O1 85.0(2) 2_655 17_554 ?
O1 Co1 O1 85.0(2) . 18_654 ?
O1 Co1 O1 83.6(3) 3_665 18_654 ?
O1 Co1 O1 179.1(2) 2_655 18_654 ?
O1 Co1 O1 95.69(17) 17_554 18_654 ?
O1 Co1 O1 179.1(2) . 16_544 ?
O1 Co1 O1 85.0(2) 3_665 16_544 ?
O1 Co1 O1 83.6(3) 2_655 16_544 ?
O1 Co1 O1 95.69(17) 17_554 16_544 ?
O1 Co1 O1 95.69(18) 18_654 16_544 ?
O2 Co2 O2 117.44(6) . 2_655 ?
O2 Co2 O2 117.44(6) . 3_665 ?
O2 Co2 O2 117.45(6) 2_655 3_665 ?
O2 Co2 O4 99.29(12) . . ?
O2 Co2 O4 99.29(12) 2_655 . ?
O2 Co2 O4 99.29(12) 3_665 . ?
O1 C1 O2 125.2(5) . . ?
O1 C1 C2 119.0(5) . . ?
O2 C1 C2 115.8(4) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 120.2(4) . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 O3 119.1(5) . . ?
C4 C5 O3 119.4(5) . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 120.4(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 O3 115.0(4) . . ?
C9 C8 C9 122.2(4) . 2_645 ?
O3 C8 C9 122.7(4) . 2_645 ?
C8 C9 C8 117.8(4) . 3_765 ?
C8 C9 H9 121.1 . . ?
C8 C9 H9 121.1 3_765 . ?
C1 O1 Co1 151.6(4) . . ?
C1 O2 Co2 122.6(3) . . ?
C8 O3 C5 121.0(4) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 109.5 . . ?
Co2 O4 H4A' 109.5 . . ?
H4A O4 H4A' 109.5 . . ?
Co2 O4 H4B' 109.5 . . ?
H4A O4 H4B' 109.5 . . ?
H4B O4 H4B' 109.5 . . ?
H4A' O4 H4B' 109.5 . . ?
Co2 O4 H4A" 109.5 . . ?
H4A O4 H4A" 109.5 . . ?
H4B O4 H4A" 109.5 . . ?
H4A' O4 H4A" 109.5 . . ?
Co2 O4 H4B" 109.5 . . ?
H4B O4 H4B" 109.5 . . ?
H4A' O4 H4B" 109.5 . . ?
H4B' O4 H4B" 109.5 . . ?
H4A" O4 H4B" 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 176.0(5) . . . . ?
O2 C1 C2 C3 -5.1(7) . . . . ?
O1 C1 C2 C7 -6.3(7) . . . . ?
O2 C1 C2 C7 172.7(5) . . . . ?
C7 C2 C3 C4 -1.9(9) . . . . ?
C1 C2 C3 C4 175.8(5) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 3.2(9) . . . . ?
C3 C4 C5 O3 -172.3(5) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
O3 C5 C6 C7 173.1(5) . . . . ?
C3 C2 C7 C6 2.7(8) . . . . ?
C1 C2 C7 C6 -175.1(5) . . . . ?
C5 C6 C7 C2 -0.6(8) . . . . ?
O3 C8 C9 C8 177.9(3) . . . 3_765 ?
C9 C8 C9 C8 -1.0(9) 2_645 . . 3_765 ?
O2 C1 O1 Co1 -16.1(11) . . . . ?
C2 C1 O1 Co1 162.8(6) . . . . ?
O1 Co1 O1 C1 56.7(7) 3_665 . . . ?
O1 Co1 O1 C1 -39.6(8) 2_655 . . . ?
O1 Co1 O1 C1 -123.9(9) 17_554 . . . ?
O1 Co1 O1 C1 139.8(9) 18_654 . . . ?
O1 C1 O2 Co2 11.9(7) . . . . ?
C2 C1 O2 Co2 -167.0(3) . . . . ?
O2 Co2 O2 C1 68.6(4) 2_655 . . . ?
O2 Co2 O2 C1 -80.2(4) 3_665 . . . ?
O4 Co2 O2 C1 174.2(3) . . . . ?
C9 C8 O3 C5 178.1(5) . . . . ?
C9 C8 O3 C5 -3.0(8) 2_645 . . . ?
C6 C5 O3 C8 102.1(6) . . . . ?
C4 C5 O3 C8 -82.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.554
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.108

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 0.381 -0.007 6499 1125 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_470-MOF_120K
_database_code_depnum_ccdc_archive 'CCDC 1031078'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   16.7639(7)
_cell_length_b                   16.7639(7)
_cell_length_c                   14.9592(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3640.7(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    1807
_cell_measurement_theta_min      3.6440
_cell_measurement_theta_max      27.2120

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_T_max  0.8919
_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      120.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6624
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2150
_reflns_number_gt                1503
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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. 
;

_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)+(0.1417P)²+0.0000P] 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         2150
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.2049
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.6667 0.3333 0.2500 0.0382(4) Uani 1 6 d S . .
Co2 Co 0.6667 0.3333 0.49120(7) 0.0466(4) Uani 1 3 d S . .
C1 C 0.7028(3) 0.4893(3) 0.3882(3) 0.0498(11) Uani 1 1 d . . .
C2 C 0.7319(2) 0.5886(3) 0.3814(3) 0.0415(9) Uani 1 1 d . . .
C3 C 0.7740(3) 0.6487(3) 0.4538(3) 0.0483(10) Uani 1 1 d . . .
H3 H 0.7825 0.6256 0.5073 0.058 Uiso 1 1 calc R . .
C4 C 0.8027(3) 0.7401(3) 0.4471(3) 0.0472(10) Uani 1 1 d . . .
H4 H 0.8302 0.7790 0.4956 0.057 Uiso 1 1 calc R . .
C5 C 0.7907(2) 0.7744(3) 0.3680(2) 0.0371(9) Uani 1 1 d . . .
C6 C 0.7492(3) 0.7181(3) 0.2964(2) 0.0432(9) Uani 1 1 d . . .
H6 H 0.7414 0.7423 0.2433 0.052 Uiso 1 1 calc R . .
C7 C 0.7190(3) 0.6257(3) 0.3033(3) 0.0462(10) Uani 1 1 d . . .
H7 H 0.6895 0.5872 0.2549 0.055 Uiso 1 1 calc R . .
C8 C 0.9097(2) 0.9316(2) 0.3650(2) 0.0321(8) Uani 1 1 d . . .
C9 C 0.9778(3) 0.9080(2) 0.3653(2) 0.0323(8) Uani 1 1 d . . .
H9 H 0.9629 0.8466 0.3656 0.039 Uiso 1 1 calc R . .
O1 O 0.66535(19) 0.4390(2) 0.3222(2) 0.0603(9) Uani 1 1 d . . .
O2 O 0.7170(2) 0.46306(19) 0.4633(2) 0.0595(9) Uani 1 1 d . . .
O3 O 0.81736(17) 0.86786(17) 0.35998(17) 0.0428(7) Uani 1 1 d . . .
O4 O 0.6667 0.3333 0.63680(17) 0.0242(9) Uani 1 3 d S . .
H4A H 0.6454 0.2786 0.6557 0.036 Uiso 0.11 1 d PR A 3
H4B H 0.7214 0.3668 0.6557 0.036 Uiso 0.11 1 d PR A 3
H4A' H 0.7214 0.3668 0.6557 0.036 Uiso 0.11 1 d PR . .
H4B' H 0.6332 0.3546 0.6557 0.036 Uiso 0.11 1 d PR . .
H4A" H 0.6332 0.3546 0.6557 0.036 Uiso 0.11 1 d PR A 1
H4B" H 0.6454 0.2786 0.6557 0.036 Uiso 0.11 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0219(5) 0.0219(5) 0.0708(8) 0.000 0.000 0.0110(2)
Co2 0.0310(4) 0.0310(4) 0.0779(7) 0.000 0.000 0.0155(2)
C1 0.025(2) 0.039(2) 0.089(3) -0.014(2) -0.011(2) 0.0183(19)
C2 0.0219(18) 0.026(2) 0.072(2) -0.0095(17) -0.0044(17) 0.0083(16)
C3 0.048(3) 0.029(2) 0.059(2) -0.0027(17) -0.0082(19) 0.0119(19)
C4 0.047(2) 0.030(2) 0.055(2) -0.0136(18) -0.0109(18) 0.0119(19)
C5 0.0216(18) 0.0268(19) 0.061(2) -0.0013(16) -0.0026(16) 0.0105(16)
C6 0.030(2) 0.041(2) 0.056(2) -0.0058(17) -0.0054(17) 0.0159(18)
C7 0.034(2) 0.039(2) 0.065(2) -0.0158(19) -0.0074(18) 0.0187(19)
C8 0.0257(19) 0.0271(18) 0.0401(18) 0.0007(14) 0.0001(14) 0.0107(16)
C9 0.031(2) 0.0222(18) 0.0421(18) 0.0001(14) -0.0031(15) 0.0124(15)
O1 0.0401(17) 0.0341(16) 0.111(2) -0.0330(16) -0.0259(16) 0.0214(14)
O2 0.0459(18) 0.0274(16) 0.101(2) -0.0062(15) -0.0180(16) 0.0151(14)
O3 0.0235(14) 0.0270(14) 0.0756(17) -0.0012(12) -0.0064(12) 0.0109(12)
O4 0.0332(14) 0.0332(14) 0.0062(15) 0.000 0.000 0.0166(7)

_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 O1 2.084(3) 4_665 ?
Co1 O1 2.084(3) 6 ?
Co1 O1 2.084(3) 2_655 ?
Co1 O1 2.084(3) 5_655 ?
Co1 O1 2.084(3) 3_665 ?
Co1 O1 2.084(3) . ?
Co2 O2 1.945(3) 4_665 ?
Co2 O2 1.945(3) 2_655 ?
Co2 O2 1.945(3) . ?
Co2 O4 2.178(3) . ?
C1 O1 1.245(5) . ?
C1 O2 1.272(5) . ?
C1 C2 1.486(6) . ?
C2 C7 1.390(6) . ?
C2 C3 1.405(5) . ?
C3 C4 1.361(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(5) . ?
C5 O3 1.403(4) . ?
C6 C7 1.373(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.374(4) . ?
C8 C9 1.382(5) . ?
C8 C9 1.381(5) 4_675 ?
C9 C8 1.381(5) 2_765 ?
C9 H9 0.9300 . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8499 . ?
O4 H4A' 0.8499 . ?
O4 H4B' 0.8499 . ?
O4 H4A" 0.8499 . ?
O4 H4B" 0.8499 . ?

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
O1 Co1 O1 85.23(19) 4_665 6 ?
O1 Co1 O1 95.56(13) 4_665 2_655 ?
O1 Co1 O1 83.67(16) 6 2_655 ?
O1 Co1 O1 83.67(16) 4_665 5_655 ?
O1 Co1 O1 95.56(13) 6 5_655 ?
O1 Co1 O1 178.95(15) 2_655 5_655 ?
O1 Co1 O1 178.95(15) 4_665 3_665 ?
O1 Co1 O1 95.56(13) 6 3_665 ?
O1 Co1 O1 85.23(19) 2_655 3_665 ?
O1 Co1 O1 95.56(13) 5_655 3_665 ?
O1 Co1 O1 95.56(13) 4_665 . ?
O1 Co1 O1 178.95(15) 6 . ?
O1 Co1 O1 95.56(13) 2_655 . ?
O1 Co1 O1 85.23(19) 5_655 . ?
O1 Co1 O1 83.67(16) 3_665 . ?
O2 Co2 O2 115.51(7) 4_665 2_655 ?
O2 Co2 O2 115.51(7) 4_665 . ?
O2 Co2 O2 115.51(7) 2_655 . ?
O2 Co2 O4 102.41(10) 4_665 . ?
O2 Co2 O4 102.41(10) 2_655 . ?
O2 Co2 O4 102.41(10) . . ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 115.8(4) . . ?
C7 C2 C3 117.6(4) . . ?
C7 C2 C1 121.4(4) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 O3 118.2(3) . . ?
C4 C5 O3 120.7(3) . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
O3 C8 C9 123.2(3) . . ?
O3 C8 C9 114.8(3) . 4_675 ?
C9 C8 C9 121.9(3) . 4_675 ?
C8 C9 C8 118.1(3) . 2_765 ?
C8 C9 H9 121.0 . . ?
C8 C9 H9 121.0 2_765 . ?
C1 O1 Co1 140.5(3) . . ?
C1 O2 Co2 121.7(3) . . ?
C8 O3 C5 118.0(3) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 109.5 . . ?
Co2 O4 H4A' 109.5 . . ?
H4A O4 H4A' 109.5 . . ?
Co2 O4 H4B' 109.5 . . ?
H4A O4 H4B' 109.5 . . ?
H4B O4 H4B' 109.5 . . ?
H4A' O4 H4B' 109.5 . . ?
Co2 O4 H4A" 109.5 . . ?
H4A O4 H4A" 109.5 . . ?
H4B O4 H4A" 109.5 . . ?
H4A' O4 H4A" 109.5 . . ?
Co2 O4 H4B" 109.5 . . ?
H4B O4 H4B" 109.5 . . ?
H4A' O4 H4B" 109.5 . . ?
H4B' O4 H4B" 109.5 . . ?
H4A" O4 H4B" 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -0.7(6) . . . . ?
O2 C1 C2 C7 -179.1(3) . . . . ?
O1 C1 C2 C3 179.7(4) . . . . ?
O2 C1 C2 C3 1.3(6) . . . . ?
C7 C2 C3 C4 -1.2(6) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
C3 C4 C5 O3 178.2(4) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
O3 C5 C6 C7 -177.4(3) . . . . ?
C5 C6 C7 C2 -1.4(6) . . . . ?
C3 C2 C7 C6 2.1(6) . . . . ?
C1 C2 C7 C6 -177.5(4) . . . . ?
O3 C8 C9 C8 176.08(18) . . . 2_765 ?
C9 C8 C9 C8 -0.5(7) 4_675 . . 2_765 ?
O2 C1 O1 Co1 -44.4(7) . . . . ?
C2 C1 O1 Co1 137.4(4) . . . . ?
O1 Co1 O1 C1 -4.2(5) 4_665 . . . ?
O1 Co1 O1 C1 91.9(4) 2_655 . . . ?
O1 Co1 O1 C1 -87.4(5) 5_655 . . . ?
O1 Co1 O1 C1 176.5(6) 3_665 . . . ?
O1 C1 O2 Co2 -8.0(6) . . . . ?
C2 C1 O2 Co2 170.2(3) . . . . ?
O2 Co2 O2 C1 91.6(3) 4_665 . . . ?
O2 Co2 O2 C1 -47.6(4) 2_655 . . . ?
O4 Co2 O2 C1 -158.0(3) . . . . ?
C9 C8 O3 C5 9.1(5) . . . . ?
C9 C8 O3 C5 -174.0(3) 4_675 . . . ?
C6 C5 O3 C8 -116.4(4) . . . . ?
C4 C5 O3 C8 66.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.096

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.455 -0.015 1609 201 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_470-MOF_195K
_database_code_depnum_ccdc_archive 'CCDC 1031079'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20

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'
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           Trigonal
_symmetry_space_group_name_H-M   P-31c

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

_cell_length_a                   16.7335(4)
_cell_length_b                   16.7335(4)
_cell_length_c                   14.9637(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3628.6(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    195.0(1)
_cell_measurement_reflns_used    2233
_cell_measurement_theta_min      3.9040
_cell_measurement_theta_max      28.1680

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1198
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8551
_exptl_absorpt_correction_T_max  0.8916
_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      195.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8312
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2480
_reflns_number_gt                1660
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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. 
;

_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)+(0.1229P)²+0.0000P] 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         2480
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003

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 0.3333 0.6667 0.7500 0.0505(3) Uani 1 6 d S . .
Co2 Co 0.3333 0.6667 0.50880(6) 0.0640(3) Uani 1 3 d S . .
C1 C 0.4888(2) 0.7014(2) 0.6120(3) 0.0701(11) Uani 1 1 d . . .
C2 C 0.5900(2) 0.7313(2) 0.6188(3) 0.0580(8) Uani 1 1 d . . .
C3 C 0.6487(2) 0.7729(2) 0.5462(3) 0.0661(9) Uani 1 1 d . . .
H3 H 0.6250 0.7814 0.4931 0.079 Uiso 1 1 calc R . .
C4 C 0.7402(2) 0.8011(2) 0.5523(2) 0.0639(9) Uani 1 1 d . . .
H4 H 0.7788 0.8277 0.5034 0.077 Uiso 1 1 calc R . .
C5 C 0.7749(2) 0.78990(19) 0.6316(2) 0.0533(8) Uani 1 1 d . . .
C6 C 0.7186(2) 0.7476(2) 0.7040(2) 0.0596(8) Uani 1 1 d . . .
H6 H 0.7427 0.7391 0.7568 0.072 Uiso 1 1 calc R . .
C7 C 0.6256(2) 0.7178(2) 0.6965(3) 0.0635(9) Uani 1 1 d . . .
H7 H 0.5865 0.6883 0.7445 0.076 Uiso 1 1 calc R . .
C8 C 0.9313(2) 0.90944(19) 0.63475(19) 0.0446(7) Uani 1 1 d . . .
C9 C 0.9076(2) 0.9775(2) 0.63460(19) 0.0449(7) Uani 1 1 d . . .
H9 H 0.8460 0.9626 0.6344 0.054 Uiso 1 1 calc R . .
O1 O 0.43914(17) 0.66563(16) 0.6781(2) 0.0849(9) Uani 1 1 d . . .
O2 O 0.46296(16) 0.71495(18) 0.5368(2) 0.0851(9) Uani 1 1 d . . .
O3 O 0.86797(13) 0.81659(13) 0.63985(16) 0.0592(6) Uani 1 1 d . . .
O4 O 0.3333 0.6667 0.36446(18) 0.0517(10) Uani 1 3 d S . .
H4A H 0.2786 0.6463 0.3455 0.078 Uiso 0.11 1 d PR A 3
H4B H 0.3677 0.7214 0.3455 0.078 Uiso 0.11 1 d PR A 3
H4A' H 0.3677 0.7214 0.3455 0.078 Uiso 0.11 1 d PR . .
H4B' H 0.3537 0.6324 0.3455 0.078 Uiso 0.11 1 d PR . .
H4A" H 0.3537 0.6324 0.3455 0.078 Uiso 0.11 1 d PR A 1
H4B" H 0.2786 0.6463 0.3455 0.078 Uiso 0.11 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0268(3) 0.0268(3) 0.0981(8) 0.000 0.000 0.01339(17)
Co2 0.0422(3) 0.0422(3) 0.1075(7) 0.000 0.000 0.02111(17)
C1 0.0414(17) 0.0384(16) 0.135(3) 0.017(2) 0.019(2) 0.0231(14)
C2 0.0366(15) 0.0346(15) 0.099(2) 0.0054(15) 0.0164(16) 0.0151(13)
C3 0.0368(15) 0.062(2) 0.091(2) 0.0137(18) 0.0030(16) 0.0180(15)
C4 0.0348(15) 0.064(2) 0.084(2) 0.0130(18) 0.0131(16) 0.0189(15)
C5 0.0357(15) 0.0309(14) 0.087(2) 0.0044(14) 0.0076(15) 0.0124(12)
C6 0.0522(19) 0.0402(16) 0.080(2) 0.0032(15) 0.0088(16) 0.0182(14)
C7 0.0562(19) 0.0429(18) 0.088(2) 0.0083(16) 0.0217(18) 0.0221(15)
C8 0.0396(14) 0.0358(14) 0.0555(16) 0.0014(12) -0.0010(12) 0.0167(12)
C9 0.0357(14) 0.0412(15) 0.0570(17) 0.0035(13) 0.0040(12) 0.0187(12)
O1 0.0477(13) 0.0561(15) 0.155(3) 0.0292(15) 0.0425(15) 0.0293(12)
O2 0.0363(12) 0.0654(17) 0.149(3) 0.0219(17) 0.0092(15) 0.0217(12)
O3 0.0381(11) 0.0338(10) 0.1015(17) 0.0071(10) -0.0004(10) 0.0147(9)
O4 0.0618(15) 0.0618(15) 0.0316(17) 0.000 0.000 0.0309(8)

_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 O1 2.079(2) 2_665 ?
Co1 O1 2.079(2) 5_556 ?
Co1 O1 2.079(2) 6_566 ?
Co1 O1 2.079(2) 3_565 ?
Co1 O1 2.079(2) 4_666 ?
Co1 O1 2.079(2) . ?
Co2 O2 1.944(2) 2_665 ?
Co2 O2 1.944(2) 3_565 ?
Co2 O2 1.944(2) . ?
Co2 O4 2.160(3) . ?
C1 O1 1.237(5) . ?
C1 O2 1.266(5) . ?
C1 C2 1.510(4) . ?
C2 C7 1.374(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.362(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 O3 1.394(3) . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.377(3) . ?
C8 C9 1.381(4) . ?
C8 C9 1.387(4) 2_765 ?
C9 C8 1.387(4) 3_675 ?
C9 H9 0.9300 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O4 H4A' 0.8500 . ?
O4 H4B' 0.8500 . ?
O4 H4A" 0.8500 . ?
O4 H4B" 0.8500 . ?

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
O1 Co1 O1 84.97(16) 2_665 5_556 ?
O1 Co1 O1 83.73(14) 2_665 6_566 ?
O1 Co1 O1 95.65(12) 5_556 6_566 ?
O1 Co1 O1 95.65(12) 2_665 3_565 ?
O1 Co1 O1 83.73(14) 5_556 3_565 ?
O1 Co1 O1 179.17(12) 6_566 3_565 ?
O1 Co1 O1 179.17(12) 2_665 4_666 ?
O1 Co1 O1 95.65(12) 5_556 4_666 ?
O1 Co1 O1 95.65(12) 6_566 4_666 ?
O1 Co1 O1 84.97(16) 3_565 4_666 ?
O1 Co1 O1 95.65(12) 2_665 . ?
O1 Co1 O1 179.17(12) 5_556 . ?
O1 Co1 O1 84.97(17) 6_566 . ?
O1 Co1 O1 95.65(12) 3_565 . ?
O1 Co1 O1 83.73(14) 4_666 . ?
O2 Co2 O2 115.48(7) 2_665 3_565 ?
O2 Co2 O2 115.48(7) 2_665 . ?
O2 Co2 O2 115.48(7) 3_565 . ?
O2 Co2 O4 102.45(10) 2_665 . ?
O2 Co2 O4 102.45(10) 3_565 . ?
O2 Co2 O4 102.45(10) . . ?
O1 C1 O2 126.2(3) . . ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 115.3(3) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 120.4(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 O3 120.8(3) . . ?
C6 C5 O3 117.6(3) . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 120.8(3) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O3 C8 C9 123.7(3) . . ?
O3 C8 C9 114.2(3) . 2_765 ?
C9 C8 C9 122.0(3) . 2_765 ?
C8 C9 C8 118.0(3) . 3_675 ?
C8 C9 H9 121.0 . . ?
C8 C9 H9 121.0 3_675 . ?
C1 O1 Co1 141.1(2) . . ?
C1 O2 Co2 121.8(2) . . ?
C8 O3 C5 117.5(2) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 109.5 . . ?
Co2 O4 H4A' 109.5 . . ?
H4A O4 H4A' 109.5 . . ?
Co2 O4 H4B' 109.5 . . ?
H4A O4 H4B' 109.5 . . ?
H4B O4 H4B' 109.5 . . ?
H4A' O4 H4B' 109.5 . . ?
Co2 O4 H4A" 109.5 . . ?
H4A O4 H4A" 109.5 . . ?
H4B O4 H4A" 109.5 . . ?
H4A' O4 H4A" 109.5 . . ?
Co2 O4 H4B" 109.5 . . ?
H4B O4 H4B" 109.5 . . ?
H4A' O4 H4B" 109.5 . . ?
H4B' O4 H4B" 109.5 . . ?
H4A" O4 H4B" 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 0.9(5) . . . . ?
O2 C1 C2 C7 -178.2(3) . . . . ?
O1 C1 C2 C3 -179.3(3) . . . . ?
O2 C1 C2 C3 1.6(5) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
C3 C4 C5 O3 178.9(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
O3 C5 C6 C7 -178.0(3) . . . . ?
C3 C2 C7 C6 2.1(5) . . . . ?
C1 C2 C7 C6 -178.1(3) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
O3 C8 C9 C8 176.09(16) . . . 3_675 ?
C9 C8 C9 C8 -0.3(6) 2_765 . . 3_675 ?
O2 C1 O1 Co1 -43.1(7) . . . . ?
C2 C1 O1 Co1 137.9(3) . . . . ?
O1 Co1 O1 C1 -5.8(5) 2_665 . . . ?
O1 Co1 O1 C1 -88.9(4) 6_566 . . . ?
O1 Co1 O1 C1 90.5(4) 3_565 . . . ?
O1 Co1 O1 C1 174.8(5) 4_666 . . . ?
O1 C1 O2 Co2 -7.5(5) . . . . ?
C2 C1 O2 Co2 171.6(2) . . . . ?
O2 Co2 O2 C1 90.4(3) 2_665 . . . ?
O2 Co2 O2 C1 -48.6(4) 3_565 . . . ?
O4 Co2 O2 C1 -159.1(3) . . . . ?
C9 C8 O3 C5 9.4(4) . . . . ?
C9 C8 O3 C5 -173.9(3) 2_765 . . . ?
C4 C5 O3 C8 66.8(4) . . . . ?
C6 C5 O3 C8 -116.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.082

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.462 -0.006 1594 166 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_471-MOF_120K
_database_code_depnum_ccdc_archive 'CCDC 1031080'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20

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'
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           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   17.2813(4)
_cell_length_b                   17.2813(4)
_cell_length_c                   47.354(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12247.4(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    7048
_cell_measurement_theta_min      3.9840
_cell_measurement_theta_max      28.9120

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3594
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_T_max  0.8805
_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      120.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14826
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2402
_reflns_number_gt                2018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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. 
;

_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)+(0.1284P)²+65.8636P] 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         2402
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.6667 0.3333 0.0833 0.0155(4) Uani 1 6 d S . .
Co2 Co 0.6667 0.3333 0.007904(16) 0.0181(3) Uani 1 3 d S . .
C1 C 0.7526(2) 0.2585(2) 0.03886(9) 0.0312(9) Uani 1 1 d . . .
C2 C 0.8194(2) 0.2281(2) 0.03989(7) 0.0244(8) Uani 1 1 d . . .
C3 C 0.8483(3) 0.2065(3) 0.01551(8) 0.0341(9) Uani 1 1 d . . .
H3 H 0.8226 0.2069 -0.0017 0.041 Uiso 1 1 calc R . .
C4 C 0.9143(3) 0.1846(3) 0.01630(9) 0.0384(10) Uani 1 1 d . . .
H4 H 0.9335 0.1703 -0.0002 0.046 Uiso 1 1 calc R . .
C5 C 0.9517(2) 0.1840(2) 0.04197(8) 0.0311(9) Uani 1 1 d . . .
C6 C 0.9234(3) 0.2034(3) 0.06651(8) 0.0363(9) Uani 1 1 d . . .
H6 H 0.9488 0.2020 0.0837 0.044 Uiso 1 1 calc R . .
C7 C 0.8565(3) 0.2250(3) 0.06547(8) 0.0325(9) Uani 1 1 d . . .
H7 H 0.8362 0.2376 0.0821 0.039 Uiso 1 1 calc R . .
C8 C 1.0087(2) 0.0831(2) 0.04159(7) 0.0253(8) Uani 1 1 d . . .
C9 C 1.0849(2) 0.0762(2) 0.04160(7) 0.0257(8) Uani 1 1 d . . .
H9 H 1.1414 0.1269 0.0416 0.031 Uiso 1 1 calc R . .
O1 O 0.7262(2) 0.2742(2) 0.06125(8) 0.0621(11) Uani 1 1 d . . .
O2 O 0.72797(18) 0.26679(18) 0.01412(7) 0.0417(8) Uani 1 1 d . . .
O3 O 1.02475(17) 0.16967(17) 0.04262(7) 0.0448(8) Uani 1 1 d . . .
O4 O 0.6667 0.3333 -0.03134(19) 0.143(5) Uani 1 3 d S . .
H4A H 0.6410 0.3612 -0.0373 0.215 Uiso 0.11 1 d PR A 3
H4B H 0.7202 0.3590 -0.0373 0.215 Uiso 0.11 1 d PR A 3
H4A' H 0.7202 0.3590 -0.0373 0.215 Uiso 0.11 1 d PR . .
H4B' H 0.6388 0.2798 -0.0373 0.215 Uiso 0.11 1 d PR . .
H4A" H 0.6388 0.2798 -0.0373 0.215 Uiso 0.11 1 d PR A 1
H4B" H 0.6410 0.3612 -0.0373 0.215 Uiso 0.11 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0146(4) 0.0146(4) 0.0171(6) 0.000 0.000 0.0073(2)
Co2 0.0176(4) 0.0176(4) 0.0192(5) 0.000 0.000 0.00880(19)
C1 0.0248(18) 0.0194(17) 0.051(2) 0.0000(16) 0.0022(16) 0.0124(16)
C2 0.0247(17) 0.0166(16) 0.0331(18) -0.0024(14) 0.0069(14) 0.0111(14)
C3 0.040(2) 0.051(2) 0.0237(18) -0.0065(16) -0.0068(16) 0.0322(19)
C4 0.045(2) 0.046(2) 0.040(2) -0.0130(18) -0.0027(18) 0.035(2)
C5 0.0246(18) 0.0176(17) 0.053(2) 0.0027(15) -0.0037(16) 0.0117(15)
C6 0.033(2) 0.037(2) 0.034(2) 0.0049(16) -0.0093(16) 0.0138(18)
C7 0.040(2) 0.037(2) 0.0205(17) 0.0012(15) 0.0059(15) 0.0195(18)
C8 0.0272(19) 0.0199(17) 0.0313(19) -0.0004(14) -0.0043(14) 0.0136(15)
C9 0.0201(17) 0.0211(17) 0.0326(19) 0.0036(14) -0.0003(14) 0.0079(15)
O1 0.070(2) 0.065(2) 0.074(3) -0.0085(17) 0.0279(18) 0.051(2)
O2 0.0355(15) 0.0339(15) 0.066(2) -0.0068(13) -0.0108(13) 0.0253(14)
O3 0.0240(14) 0.0196(13) 0.093(2) -0.0001(13) -0.0132(14) 0.0126(11)
O4 0.197(8) 0.197(8) 0.035(4) 0.000 0.000 0.099(4)

_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 O1 2.061(3) . ?
Co1 O1 2.061(3) 3_665 ?
Co1 O1 2.061(3) 2_655 ?
Co1 O1 2.061(3) 18_654 ?
Co1 O1 2.061(3) 17_554 ?
Co1 O1 2.060(3) 16_544 ?
Co2 O4 1.858(9) . ?
Co2 O2 1.936(3) . ?
Co2 O2 1.936(3) 2_655 ?
Co2 O2 1.936(3) 3_665 ?
C1 O1 1.237(5) . ?
C1 O2 1.279(5) . ?
C1 C2 1.489(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.384(5) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(6) . ?
C5 O3 1.402(4) . ?
C6 C7 1.384(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.379(4) . ?
C8 C9 1.381(5) . ?
C8 C9 1.386(5) 2_645 ?
C9 C8 1.386(5) 3_765 ?
C9 H9 0.9300 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O4 H4A' 0.8500 . ?
O4 H4B' 0.8500 . ?
O4 H4A" 0.8500 . ?
O4 H4B" 0.8500 . ?

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
O1 Co1 O1 96.52(16) . 3_665 ?
O1 Co1 O1 96.52(16) . 2_655 ?
O1 Co1 O1 96.52(16) 3_665 2_655 ?
O1 Co1 O1 83.6(2) . 18_654 ?
O1 Co1 O1 83.4(2) 3_665 18_654 ?
O1 Co1 O1 179.8(2) 2_655 18_654 ?
O1 Co1 O1 83.3(2) . 17_554 ?
O1 Co1 O1 179.83(19) 3_665 17_554 ?
O1 Co1 O1 83.6(2) 2_655 17_554 ?
O1 Co1 O1 96.53(16) 18_654 17_554 ?
O1 Co1 O1 179.8(2) . 16_544 ?
O1 Co1 O1 83.6(2) 3_665 16_544 ?
O1 Co1 O1 83.3(2) 2_655 16_544 ?
O1 Co1 O1 96.53(16) 18_654 16_544 ?
O1 Co1 O1 96.53(16) 17_554 16_544 ?
O4 Co2 O2 98.75(10) . . ?
O4 Co2 O2 98.75(10) . 2_655 ?
O2 Co2 O2 117.73(5) . 2_655 ?
O4 Co2 O2 98.75(10) . 3_665 ?
O2 Co2 O2 117.73(5) . 3_665 ?
O2 Co2 O2 117.73(5) 2_655 3_665 ?
O1 C1 O2 125.5(4) . . ?
O1 C1 C2 119.1(4) . . ?
O2 C1 C2 115.5(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 119.9(3) . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 O3 119.2(4) . . ?
C4 C5 O3 119.2(4) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 C9 114.2(3) . . ?
O3 C8 C9 123.5(3) . 2_645 ?
C9 C8 C9 122.3(3) . 2_645 ?
C8 C9 C8 117.7(3) . 3_765 ?
C8 C9 H9 121.1 . . ?
C8 C9 H9 121.1 3_765 . ?
C1 O1 Co1 151.0(4) . . ?
C1 O2 Co2 121.2(3) . . ?
C8 O3 C5 118.7(3) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 109.5 . . ?
Co2 O4 H4A' 109.5 . . ?
H4A O4 H4A' 109.5 . . ?
Co2 O4 H4B' 109.5 . . ?
H4A O4 H4B' 109.5 . . ?
H4B O4 H4B' 109.5 . . ?
H4A' O4 H4B' 109.5 . . ?
Co2 O4 H4A" 109.5 . . ?
H4A O4 H4A" 109.5 . . ?
H4B O4 H4A" 109.5 . . ?
H4A' O4 H4A" 109.5 . . ?
Co2 O4 H4B" 109.5 . . ?
H4B O4 H4B" 109.5 . . ?
H4A' O4 H4B" 109.5 . . ?
H4B' O4 H4B" 109.5 . . ?
H4A" O4 H4B" 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.5(4) . . . . ?
O2 C1 C2 C3 -3.0(5) . . . . ?
O1 C1 C2 C7 -5.5(5) . . . . ?
O2 C1 C2 C7 174.0(3) . . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C3 C4 175.4(4) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C5 O3 -174.1(4) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
O3 C5 C6 C7 174.5(3) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C1 C2 C7 C6 -175.1(3) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
O3 C8 C9 C8 177.8(2) . . . 3_765 ?
C9 C8 C9 C8 0.0(7) 2_645 . . 3_765 ?
O2 C1 O1 Co1 -18.6(8) . . . . ?
C2 C1 O1 Co1 160.8(5) . . . . ?
O1 Co1 O1 C1 57.5(5) 3_665 . . . ?
O1 Co1 O1 C1 -39.8(6) 2_655 . . . ?
O1 Co1 O1 C1 140.1(7) 18_654 . . . ?
O1 Co1 O1 C1 -122.6(7) 17_554 . . . ?
O1 C1 O2 Co2 15.4(5) . . . . ?
C2 C1 O2 Co2 -164.1(2) . . . . ?
O4 Co2 O2 C1 172.0(2) . . . . ?
O2 Co2 O2 C1 67.2(3) 2_655 . . . ?
O2 Co2 O2 C1 -83.3(3) 3_665 . . . ?
C9 C8 O3 C5 178.4(3) . . . . ?
C9 C8 O3 C5 -3.9(5) 2_645 . . . ?
C6 C5 O3 C8 102.0(4) . . . . ?
C4 C5 O3 C8 -82.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.106

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.371 -0.007 6641 1417 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_471-MOF_195K
_database_code_depnum_ccdc_archive 'CCDC 1031081'
_audit_update_record             
;
2014-10-26 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20

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'
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           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   17.3321(4)
_cell_length_b                   17.3321(4)
_cell_length_c                   47.616(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12387.5(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    195.0(1)
_cell_measurement_reflns_used    6385
_cell_measurement_theta_min      3.9680
_cell_measurement_theta_max      28.7350

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3594
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8400
_exptl_absorpt_correction_T_max  0.8818
_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      195.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13601
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2440
_reflns_number_gt                1965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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. 
;

_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)+(0.1342P)²+72.3479P] 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         2440
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.2183
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.6667 0.3333 0.0833 0.0193(4) Uani 1 6 d S . .
Co2 Co 0.6667 0.3333 0.007986(17) 0.0227(3) Uani 1 3 d S . .
C1 C 0.7524(2) 0.2589(2) 0.03870(9) 0.0337(9) Uani 1 1 d . . .
C2 C 0.8185(3) 0.2275(2) 0.03985(8) 0.0289(8) Uani 1 1 d . . .
C3 C 0.8474(3) 0.2058(3) 0.01577(9) 0.0420(10) Uani 1 1 d . . .
H3 H 0.8225 0.2072 -0.0014 0.050 Uiso 1 1 calc R . .
C4 C 0.9119(3) 0.1824(3) 0.01651(10) 0.0499(12) Uani 1 1 d . . .
H4 H 0.9298 0.1667 0.0001 0.060 Uiso 1 1 calc R . .
C5 C 0.9499(3) 0.1823(2) 0.04172(9) 0.0360(9) Uani 1 1 d . . .
C6 C 0.9217(3) 0.2020(3) 0.06647(9) 0.0442(11) Uani 1 1 d . . .
H6 H 0.9469 0.2005 0.0836 0.053 Uiso 1 1 calc R . .
C7 C 0.8550(3) 0.2242(3) 0.06529(8) 0.0383(9) Uani 1 1 d . . .
H7 H 0.8347 0.2369 0.0818 0.046 Uiso 1 1 calc R . .
C8 C 1.0076(2) 0.0825(2) 0.04161(8) 0.0289(8) Uani 1 1 d . . .
C9 C 1.0840(2) 0.0765(2) 0.04152(8) 0.0289(8) Uani 1 1 d . . .
H9 H 1.1401 0.1274 0.0414 0.035 Uiso 1 1 calc R . .
O1 O 0.7264(2) 0.2749(2) 0.06116(8) 0.0608(11) Uani 1 1 d . . .
O2 O 0.72849(19) 0.2679(2) 0.01427(7) 0.0450(8) Uani 1 1 d . . .
O3 O 1.02236(19) 0.16808(18) 0.04258(8) 0.0533(10) Uani 1 1 d . . .
O4 O 0.6667 0.3333 -0.03106(18) 0.141(5) Uani 1 3 d S . .
H4A H 0.6407 0.3608 -0.0370 0.211 Uiso 0.11 1 d PR A 3
H4B H 0.7201 0.3593 -0.0370 0.211 Uiso 0.11 1 d PR A 3
H4A' H 0.7201 0.3593 -0.0370 0.211 Uiso 0.11 1 d PR . .
H4B' H 0.6392 0.2799 -0.0370 0.211 Uiso 0.11 1 d PR . .
H4A" H 0.6392 0.2799 -0.0370 0.211 Uiso 0.11 1 d PR A 1
H4B" H 0.6407 0.3608 -0.0370 0.211 Uiso 0.11 1 d PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0183(5) 0.0183(5) 0.0214(6) 0.000 0.000 0.0091(2)
Co2 0.0225(4) 0.0225(4) 0.0231(5) 0.000 0.000 0.0112(2)
C1 0.030(2) 0.0227(18) 0.050(3) -0.0010(16) 0.0019(17) 0.0150(17)
C2 0.0314(19) 0.0215(17) 0.037(2) 0.0000(15) 0.0049(16) 0.0158(15)
C3 0.047(2) 0.059(3) 0.034(2) -0.0091(19) -0.0089(18) 0.037(2)
C4 0.052(3) 0.055(3) 0.059(3) -0.015(2) 0.001(2) 0.039(2)
C5 0.0282(19) 0.0214(18) 0.061(3) 0.0008(17) -0.0047(18) 0.0146(16)
C6 0.043(2) 0.047(3) 0.045(2) 0.0053(19) -0.0120(19) 0.025(2)
C7 0.049(2) 0.047(2) 0.0263(19) 0.0013(17) 0.0045(17) 0.029(2)
C8 0.031(2) 0.0207(18) 0.036(2) -0.0002(14) -0.0037(16) 0.0141(15)
C9 0.0223(18) 0.0226(18) 0.039(2) 0.0031(15) -0.0016(15) 0.0088(16)
O1 0.073(3) 0.072(3) 0.063(2) -0.0062(17) 0.0202(17) 0.056(2)
O2 0.0436(17) 0.0466(18) 0.058(2) -0.0051(14) -0.0089(14) 0.0323(16)
O3 0.0271(15) 0.0226(14) 0.113(3) 0.0001(15) -0.0108(16) 0.0143(12)
O4 0.195(8) 0.195(8) 0.033(4) 0.000 0.000 0.097(4)

_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 O1 2.064(3) . ?
Co1 O1 2.064(3) 3_665 ?
Co1 O1 2.064(3) 2_655 ?
Co1 O1 2.064(3) 17_554 ?
Co1 O1 2.064(3) 18_654 ?
Co1 O1 2.064(3) 16_544 ?
Co2 O4 1.859(9) . ?
Co2 O2 1.934(3) . ?
Co2 O2 1.934(3) 2_655 ?
Co2 O2 1.934(3) 3_665 ?
C1 O1 1.244(5) . ?
C1 O2 1.270(5) . ?
C1 C2 1.495(5) . ?
C2 C3 1.377(6) . ?
C2 C7 1.381(6) . ?
C3 C4 1.368(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 O3 1.397(5) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.374(5) . ?
C8 C9 1.380(5) . ?
C8 C9 1.384(5) 2_645 ?
C9 C8 1.384(5) 3_765 ?
C9 H9 0.9300 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O4 H4A' 0.8500 . ?
O4 H4B' 0.8500 . ?
O4 H4A" 0.8500 . ?
O4 H4B" 0.8500 . ?

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
O1 Co1 O1 96.18(16) . 3_665 ?
O1 Co1 O1 96.18(16) . 2_655 ?
O1 Co1 O1 96.18(16) 3_665 2_655 ?
O1 Co1 O1 83.4(2) . 17_554 ?
O1 Co1 O1 179.4(2) 3_665 17_554 ?
O1 Co1 O1 84.3(2) 2_655 17_554 ?
O1 Co1 O1 84.3(2) . 18_654 ?
O1 Co1 O1 83.4(2) 3_665 18_654 ?
O1 Co1 O1 179.4(2) 2_655 18_654 ?
O1 Co1 O1 96.18(16) 17_554 18_654 ?
O1 Co1 O1 179.4(2) . 16_544 ?
O1 Co1 O1 84.3(2) 3_665 16_544 ?
O1 Co1 O1 83.4(2) 2_655 16_544 ?
O1 Co1 O1 96.18(16) 17_554 16_544 ?
O1 Co1 O1 96.18(16) 18_654 16_544 ?
O4 Co2 O2 98.90(10) . . ?
O4 Co2 O2 98.90(10) . 2_655 ?
O2 Co2 O2 117.65(5) . 2_655 ?
O4 Co2 O2 98.90(10) . 3_665 ?
O2 Co2 O2 117.65(5) . 3_665 ?
O2 Co2 O2 117.65(5) 2_655 3_665 ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 118.6(4) . . ?
O2 C1 C2 115.7(4) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 121.2(4) . . ?
C7 C2 C1 119.8(4) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 O3 120.0(4) . . ?
C6 C5 O3 118.6(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 C9 114.5(3) . . ?
O3 C8 C9 123.6(3) . 2_645 ?
C9 C8 C9 121.9(3) . 2_645 ?
C8 C9 C8 118.1(3) . 3_765 ?
C8 C9 H9 121.0 . . ?
C8 C9 H9 121.0 3_765 . ?
C1 O1 Co1 151.0(4) . . ?
C1 O2 Co2 121.6(3) . . ?
C8 O3 C5 119.4(3) . . ?
Co2 O4 H4A 109.5 . . ?
Co2 O4 H4B 109.5 . . ?
H4A O4 H4B 109.5 . . ?
Co2 O4 H4A' 109.5 . . ?
H4A O4 H4A' 109.5 . . ?
Co2 O4 H4B' 109.5 . . ?
H4A O4 H4B' 109.5 . . ?
H4B O4 H4B' 109.5 . . ?
H4A' O4 H4B' 109.5 . . ?
Co2 O4 H4A" 109.5 . . ?
H4A O4 H4A" 109.5 . . ?
H4B O4 H4A" 109.5 . . ?
H4A' O4 H4A" 109.5 . . ?
Co2 O4 H4B" 109.5 . . ?
H4B O4 H4B" 109.5 . . ?
H4A' O4 H4B" 109.5 . . ?
H4B' O4 H4B" 109.5 . . ?
H4A" O4 H4B" 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.8(4) . . . . ?
O2 C1 C2 C3 -3.0(5) . . . . ?
O1 C1 C2 C7 -5.6(5) . . . . ?
O2 C1 C2 C7 173.6(4) . . . . ?
C7 C2 C3 C4 -0.8(7) . . . . ?
C1 C2 C3 C4 175.9(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C3 C4 C5 C6 2.6(7) . . . . ?
C3 C4 C5 O3 -173.1(4) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
O3 C5 C6 C7 174.2(4) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
C1 C2 C7 C6 -174.8(4) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
O3 C8 C9 C8 177.7(3) . . . 3_765 ?
C9 C8 C9 C8 -0.6(7) 2_645 . . 3_765 ?
O2 C1 O1 Co1 -16.8(9) . . . . ?
C2 C1 O1 Co1 162.3(5) . . . . ?
O1 Co1 O1 C1 56.4(6) 3_665 . . . ?
O1 Co1 O1 C1 -40.5(6) 2_655 . . . ?
O1 Co1 O1 C1 -124.0(7) 17_554 . . . ?
O1 Co1 O1 C1 139.1(7) 18_654 . . . ?
O1 C1 O2 Co2 13.9(5) . . . . ?
C2 C1 O2 Co2 -165.2(2) . . . . ?
O4 Co2 O2 C1 172.7(3) . . . . ?
O2 Co2 O2 C1 67.7(3) 2_655 . . . ?
O2 Co2 O2 C1 -82.3(3) 3_665 . . . ?
C9 C8 O3 C5 177.7(4) . . . . ?
C9 C8 O3 C5 -4.1(6) 2_645 . . . ?
C4 C5 O3 C8 -82.0(5) . . . . ?
C6 C5 O3 C8 102.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.103

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.371 -0.007 6791 1296 ' '
_platon_squeeze_details          
;
;



#===END
