# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_CoBPDC1
_database_code_depnum_ccdc_archive 'CCDC 1572713'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
"catena-(tris(μ4-1,1'-biphenyl-4,4'-dicarboxylato)-tris-cobalt bis(N,N-dimethylformamide)"
_chemical_formula_moiety         'C24 H19 Co1.5 N O7'
_chemical_formula_sum            'C24 H19 Co1.50 N O7'
_chemical_formula_weight         521.80
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0222(14)
_cell_length_b                   15.1754(19)
_cell_length_c                   19.331(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.256(4)
_cell_angle_gamma                90
_cell_volume                     3181.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    999
_cell_measurement_temperature    353
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0834 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.7741. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1066
_exptl_crystal_preparation       'Solvothermal synthesis'
_exptl_crystal_recrystallization_method 'Solvothermal reaction'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      353.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4354
_reflns_number_total             5397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+2.5023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C6(0.5) H6(0.5) C1(0.5) H1(0.5) C4(0.5) H4(0.5) C3(0.5) H3(0.5)
 C3A(0.5) H3A(0.5) C4A(0.5) H4A(0.5) C1A(0.5) H1A(0.5) C6A(0.5) H6A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C19(H19), C10(H10), C11(H11), C13(H13),
 C14(H14), C22(H22), C6(H6), C1(H1), C4(H4), C3(H3), C3A(H3A), C4A(H4A),
 C1A(H1A), C6A(H6A)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 1.0000 0.02892(13) Uani 1 2 d S T P . .
Co2 Co 0.22838(3) 0.45202(2) 0.87779(2) 0.03440(11) Uani 1 1 d . . . . .
O2 O 0.28225(19) 0.33408(12) 0.90978(12) 0.0529(5) Uani 1 1 d . . . . .
O6 O 0.62608(19) 0.97066(14) 0.42902(11) 0.0554(6) Uani 1 1 d . . . . .
O1 O 0.47066(19) 0.37356(12) 0.96204(13) 0.0611(6) Uani 1 1 d . . . . .
O4 O 0.3378(2) 0.51207(14) 0.82440(10) 0.0546(5) Uani 1 1 d . . . . .
O5 O 0.80997(19) 0.98066(15) 0.48752(12) 0.0622(6) Uani 1 1 d . . . . .
O7 O 0.0916(2) 0.43082(16) 0.79466(11) 0.0631(6) Uani 1 1 d . . . . .
O3 O 0.5042(2) 0.54994(18) 0.90229(12) 0.0752(8) Uani 1 1 d . . . . .
C21 C 0.7056(3) 0.94874(18) 0.48110(16) 0.0428(7) Uani 1 1 d . . . . .
C7 C 0.3894(3) 0.31830(17) 0.94352(16) 0.0428(7) Uani 1 1 d . . . . .
C18 C 0.6719(3) 0.88540(19) 0.53364(15) 0.0432(7) Uani 1 1 d . . . . .
C5 C 0.4216(3) 0.22334(17) 0.96000(17) 0.0476(7) Uani 1 1 d . . . . .
C8 C 0.4401(3) 0.5504(2) 0.84307(15) 0.0474(7) Uani 1 1 d . . . . .
C15 C 0.6053(3) 0.7672(2) 0.63167(16) 0.0515(8) Uani 1 1 d . . . . .
C9 C 0.4872(3) 0.6029(2) 0.78767(15) 0.0485(7) Uani 1 1 d . . . . .
C12 C 0.5687(3) 0.7075(2) 0.68552(16) 0.0520(8) Uani 1 1 d . . . . .
C16 C 0.5195(3) 0.7970(2) 0.57535(16) 0.0545(8) Uani 1 1 d . . . . .
H16 H 0.4385 0.7774 0.5701 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5518(3) 0.8551(2) 0.52712(16) 0.0515(8) Uani 1 1 d . . . . .
H17 H 0.4924 0.8742 0.4898 0.062 Uiso 1 1 calc R . . . .
C2 C 0.4834(3) 0.04691(18) 0.99135(19) 0.0578(9) Uani 1 1 d . . . . .
C20 C 0.7257(3) 0.7992(3) 0.63819(18) 0.0700(11) Uani 1 1 d . . . . .
H20 H 0.7852 0.7807 0.6757 0.084 Uiso 1 1 calc R . . . .
C19 C 0.7577(3) 0.8578(3) 0.58980(18) 0.0668(10) Uani 1 1 d . . . . .
H19 H 0.8381 0.8788 0.5953 0.080 Uiso 1 1 calc R . . . .
C10 C 0.4349(3) 0.5951(3) 0.71775(17) 0.0666(10) Uani 1 1 d . . . . .
H10 H 0.3713 0.5550 0.7042 0.080 Uiso 1 1 calc R . . . .
C11 C 0.4763(3) 0.6464(3) 0.66762(17) 0.0693(10) Uani 1 1 d . . . . .
H11 H 0.4408 0.6393 0.6206 0.083 Uiso 1 1 calc R . . . .
C13 C 0.6242(3) 0.7117(3) 0.75508(18) 0.0709(11) Uani 1 1 d . . . . .
H13 H 0.6903 0.7498 0.7684 0.085 Uiso 1 1 calc R . . . .
N1 N -0.0990(3) 0.4624(3) 0.7379(2) 0.0994(12) Uani 1 1 d . . . . .
C14 C 0.5841(3) 0.6605(3) 0.80550(18) 0.0714(11) Uani 1 1 d . . . . .
H14 H 0.6231 0.6649 0.8522 0.086 Uiso 1 1 calc R . . . .
C22 C -0.0150(4) 0.4568(3) 0.7931(2) 0.0739(10) Uani 1 1 d . . . . .
H22 H -0.0363 0.4739 0.8356 0.089 Uiso 1 1 calc R . . . .
C6 C 0.5444(6) 0.2000(4) 0.9866(3) 0.0434(15) Uiso 0.5 1 d . . . A 2
H6 H 0.6050 0.2433 0.9946 0.052 Uiso 0.5 1 calc R . . A 2
C1 C 0.5753(6) 0.1123(4) 1.0010(3) 0.0453(15) Uiso 0.5 1 d . . . A 2
H1 H 0.6571 0.0968 1.0170 0.054 Uiso 0.5 1 calc R . . A 2
C4 C 0.3340(7) 0.1593(5) 0.9544(4) 0.0579(17) Uiso 0.5 1 d . . . A 2
H4 H 0.2518 0.1739 0.9385 0.070 Uiso 0.5 1 calc R . . A 2
C3 C 0.3658(7) 0.0714(5) 0.9724(4) 0.0635(19) Uiso 0.5 1 d . . . A 2
H3 H 0.3038 0.0296 0.9710 0.076 Uiso 0.5 1 calc R . . A 2
C24 C -0.0727(6) 0.4355(6) 0.6708(3) 0.184(4) Uani 1 1 d . . . . .
H24A H -0.0552 0.4865 0.6449 0.276 Uiso 1 1 calc GR . . . .
H24B H -0.1428 0.4051 0.6449 0.276 Uiso 1 1 calc GR . . . .
H24C H -0.0026 0.3969 0.6777 0.276 Uiso 1 1 calc GR . . . .
C23 C -0.2239(5) 0.4932(5) 0.7405(4) 0.180(3) Uani 1 1 d . . . . .
H23A H -0.2824 0.4493 0.7205 0.270 Uiso 1 1 calc GR . . . .
H23B H -0.2394 0.5469 0.7142 0.270 Uiso 1 1 calc GR . . . .
H23C H -0.2318 0.5037 0.7885 0.270 Uiso 1 1 calc GR . . . .
C3A C 0.3832(6) 0.0681(4) 0.9360(3) 0.0461(14) Uiso 0.5 1 d . . . A 1
H3A H 0.3385 0.0232 0.9105 0.055 Uiso 0.5 1 calc R . . A 1
C4A C 0.3527(5) 0.1552(4) 0.9204(3) 0.0413(13) Uiso 0.5 1 d . . . A 1
H4A H 0.2877 0.1691 0.8843 0.050 Uiso 0.5 1 calc R . . A 1
C1A C 0.5482(6) 0.1151(4) 1.0272(4) 0.0496(16) Uiso 0.5 1 d . . . A 1
H1A H 0.6143 0.1025 1.0629 0.059 Uiso 0.5 1 calc R . . A 1
C6A C 0.5175(6) 0.2019(5) 1.0115(4) 0.0516(18) Uiso 0.5 1 d . . . A 1
H6A H 0.5635 0.2465 1.0367 0.062 Uiso 0.5 1 calc R . . A 1


_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 2.0592(19) . ?
Co1 O1 2.0593(19) 3_667 ?
Co1 O5 2.086(2) 4_576 ?
Co1 O5 2.086(2) 2_646 ?
Co1 O3 2.043(2) 3_667 ?
Co1 O3 2.043(2) . ?
Co2 O2 1.9513(18) . ?
Co2 O6 2.0066(19) 4_576 ?
Co2 O4 1.9476(19) . ?
Co2 O5 2.382(2) 4_576 ?
Co2 O7 2.024(2) . ?
O2 C7 1.266(3) . ?
O6 Co2 2.0067(19) 4_675 ?
O6 C21 1.256(3) . ?
O1 C7 1.233(3) . ?
O4 C8 1.263(4) . ?
O5 Co1 2.086(2) 2_656 ?
O5 Co2 2.382(2) 4_675 ?
O5 C21 1.234(3) . ?
O7 C22 1.234(4) . ?
O3 C8 1.233(4) . ?
C21 C18 1.493(4) . ?
C7 C5 1.505(4) . ?
C18 C17 1.386(4) . ?
C18 C19 1.372(4) . ?
C5 C6 1.404(7) . ?
C5 C4 1.361(7) . ?
C5 C4A 1.423(6) . ?
C5 C6A 1.357(7) . ?
C8 C9 1.500(4) . ?
C15 C12 1.489(4) . ?
C15 C16 1.385(4) . ?
C15 C20 1.397(4) . ?
C9 C10 1.377(4) . ?
C9 C14 1.375(4) . ?
C12 C11 1.376(5) . ?
C12 C13 1.376(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(4) . ?
C17 H17 0.9300 . ?
C2 C2 1.493(5) 3_657 ?
C2 C1 1.407(7) . ?
C2 C3 1.336(8) . ?
C2 C3A 1.430(7) . ?
C2 C1A 1.373(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
N1 C22 1.285(5) . ?
N1 C24 1.439(7) . ?
N1 C23 1.462(6) . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C6 H6 0.9300 . ?
C6 C1 1.390(8) . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.407(10) . ?
C3 H3 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.385(8) . ?
C4A H4A 0.9300 . ?
C1A H1A 0.9300 . ?
C1A C6A 1.380(9) . ?
C6A H6A 0.9300 . ?

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 180.0 . 3_667 ?
O1 Co1 O5 90.05(8) 3_667 4_576 ?
O1 Co1 O5 89.95(8) . 4_576 ?
O1 Co1 O5 90.05(8) . 2_646 ?
O1 Co1 O5 89.95(8) 3_667 2_646 ?
O5 Co1 O5 180.00(13) 2_646 4_576 ?
O3 Co1 O1 92.53(11) . . ?
O3 Co1 O1 87.48(11) . 3_667 ?
O3 Co1 O1 92.53(11) 3_667 3_667 ?
O3 Co1 O1 87.47(11) 3_667 . ?
O3 Co1 O5 88.38(10) 3_667 4_576 ?
O3 Co1 O5 91.62(10) 3_667 2_646 ?
O3 Co1 O5 88.38(10) . 2_646 ?
O3 Co1 O5 91.62(10) . 4_576 ?
O3 Co1 O3 180.00(16) . 3_667 ?
O2 Co2 O6 123.10(9) . 4_576 ?
O2 Co2 O5 93.78(9) . 4_576 ?
O2 Co2 O7 104.32(9) . . ?
O6 Co2 O5 57.72(8) 4_576 4_576 ?
O6 Co2 O7 94.60(9) 4_576 . ?
O4 Co2 O2 114.52(9) . . ?
O4 Co2 O6 116.31(10) . 4_576 ?
O4 Co2 O5 95.74(9) . 4_576 ?
O4 Co2 O7 95.60(9) . . ?
O7 Co2 O5 152.26(8) . 4_576 ?
C7 O2 Co2 122.68(17) . . ?
C21 O6 Co2 100.20(17) . 4_675 ?
C7 O1 Co1 142.86(19) . . ?
C8 O4 Co2 132.03(19) . . ?
Co1 O5 Co2 104.76(8) 2_656 4_675 ?
C21 O5 Co1 165.0(2) . 2_656 ?
C21 O5 Co2 83.19(18) . 4_675 ?
C22 O7 Co2 122.6(2) . . ?
C8 O3 Co1 139.2(2) . . ?
O6 C21 C18 119.5(3) . . ?
O5 C21 O6 118.8(3) . . ?
O5 C21 C18 121.7(3) . . ?
O2 C7 C5 117.0(2) . . ?
O1 C7 O2 125.7(3) . . ?
O1 C7 C5 117.2(3) . . ?
C17 C18 C21 120.1(3) . . ?
C19 C18 C21 121.0(3) . . ?
C19 C18 C17 118.9(3) . . ?
C6 C5 C7 119.6(3) . . ?
C4 C5 C7 122.0(4) . . ?
C4 C5 C6 118.2(4) . . ?
C4A C5 C7 119.9(3) . . ?
C6A C5 C7 120.6(4) . . ?
C6A C5 C4A 119.5(4) . . ?
O4 C8 C9 116.5(3) . . ?
O3 C8 O4 126.7(3) . . ?
O3 C8 C9 116.9(3) . . ?
C16 C15 C12 121.1(3) . . ?
C16 C15 C20 117.5(3) . . ?
C20 C15 C12 121.3(3) . . ?
C10 C9 C8 121.1(3) . . ?
C14 C9 C8 120.7(3) . . ?
C14 C9 C10 118.1(3) . . ?
C11 C12 C15 121.0(3) . . ?
C11 C12 C13 117.2(3) . . ?
C13 C12 C15 121.8(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C1 C2 C2 120.1(4) . 3_657 ?
C3 C2 C2 120.9(5) . 3_657 ?
C3 C2 C1 118.7(5) . . ?
C3A C2 C2 120.5(4) . 3_657 ?
C1A C2 C2 121.4(4) . 3_657 ?
C1A C2 C3A 118.1(4) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C22 N1 C24 119.9(5) . . ?
C22 N1 C23 122.5(5) . . ?
C24 N1 C23 117.6(5) . . ?
C9 C14 C13 120.9(3) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O7 C22 N1 125.7(4) . . ?
O7 C22 H22 117.2 . . ?
N1 C22 H22 117.2 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0(6) . . ?
C1 C6 H6 120.0 . . ?
C2 C1 H1 119.9 . . ?
C6 C1 C2 120.2(6) . . ?
C6 C1 H1 119.9 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(6) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 C4 121.3(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C3A H3A 119.9 . . ?
C4A C3A C2 120.2(5) . . ?
C4A C3A H3A 119.9 . . ?
C5 C4A H4A 120.3 . . ?
C3A C4A C5 119.3(5) . . ?
C3A C4A H4A 120.3 . . ?
C2 C1A H1A 119.2 . . ?
C2 C1A C6A 121.6(6) . . ?
C6A C1A H1A 119.2 . . ?
C5 C6A C1A 121.2(6) . . ?
C5 C6A H6A 119.4 . . ?
C1A C6A H6A 119.4 . . ?

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
Co1 O1 C7 O2 38.2(6) . . . . ?
Co1 O1 C7 C5 -144.3(3) . . . . ?
Co1 O5 C21 O6 -125.9(8) 2_656 . . . ?
Co1 O5 C21 C18 54.4(10) 2_656 . . . ?
Co1 O3 C8 O4 -1.2(6) . . . . ?
Co1 O3 C8 C9 177.8(3) . . . . ?
Co2 O2 C7 O1 2.2(4) . . . . ?
Co2 O2 C7 C5 -175.4(2) . . . . ?
Co2 O6 C21 O5 3.5(3) 4_675 . . . ?
Co2 O6 C21 C18 -176.8(2) 4_675 . . . ?
Co2 O4 C8 O3 9.2(5) . . . . ?
Co2 O4 C8 C9 -169.8(2) . . . . ?
Co2 O5 C21 O6 -2.9(3) 4_675 . . . ?
Co2 O5 C21 C18 177.4(3) 4_675 . . . ?
Co2 O7 C22 N1 164.5(3) . . . . ?
O2 C7 C5 C6 169.4(4) . . . . ?
O2 C7 C5 C4 -15.1(6) . . . . ?
O2 C7 C5 C4A 20.1(5) . . . . ?
O2 C7 C5 C6A -161.2(4) . . . . ?
O6 C21 C18 C17 -3.8(4) . . . . ?
O6 C21 C18 C19 177.8(3) . . . . ?
O1 C7 C5 C6 -8.4(5) . . . . ?
O1 C7 C5 C4 167.1(5) . . . . ?
O1 C7 C5 C4A -157.7(4) . . . . ?
O1 C7 C5 C6A 21.1(6) . . . . ?
O4 C8 C9 C10 -12.7(5) . . . . ?
O4 C8 C9 C14 167.2(3) . . . . ?
O5 C21 C18 C17 176.0(3) . . . . ?
O5 C21 C18 C19 -2.5(5) . . . . ?
O3 C8 C9 C10 168.2(3) . . . . ?
O3 C8 C9 C14 -11.9(5) . . . . ?
C21 C18 C17 C16 -179.7(3) . . . . ?
C21 C18 C19 C20 180.0(3) . . . . ?
C7 C5 C6 C1 -179.1(5) . . . . ?
C7 C5 C4 C3 -177.8(6) . . . . ?
C7 C5 C4A C3A 180.0(5) . . . . ?
C7 C5 C6A C1A -180.0(6) . . . . ?
C5 C6 C1 C2 -2.2(10) . . . . ?
C5 C4 C3 C2 -4.1(11) . . . . ?
C8 C9 C10 C11 177.6(3) . . . . ?
C8 C9 C14 C13 -177.2(3) . . . . ?
C15 C12 C11 C10 -175.1(3) . . . . ?
C15 C12 C13 C14 175.4(4) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C20 C19 C18 -0.7(6) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C12 C15 C16 C17 177.2(3) . . . . ?
C12 C15 C20 C19 -176.9(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
C16 C15 C12 C11 33.1(5) . . . . ?
C16 C15 C12 C13 -146.1(4) . . . . ?
C16 C15 C20 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C2 C2 C1 C6 -178.4(6) 3_657 . . . ?
C2 C2 C3 C4 -178.5(6) 3_657 . . . ?
C2 C2 C3A C4A 179.8(5) 3_657 . . . ?
C2 C2 C1A C6A -179.8(6) 3_657 . . . ?
C2 C3A C4A C5 -0.2(9) . . . . ?
C2 C1A C6A C5 0.2(11) . . . . ?
C20 C15 C12 C11 -150.5(4) . . . . ?
C20 C15 C12 C13 30.2(5) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C19 C18 C17 C16 -1.2(5) . . . . ?
C10 C9 C14 C13 2.7(6) . . . . ?
C11 C12 C13 C14 -3.9(6) . . . . ?
C13 C12 C11 C10 4.2(6) . . . . ?
C14 C9 C10 C11 -2.4(6) . . . . ?
C6 C5 C4 C3 -2.2(10) . . . . ?
C1 C2 C3 C4 7.2(10) . . . . ?
C4 C5 C6 C1 5.3(9) . . . . ?
C3 C2 C1 C6 -4.1(9) . . . . ?
C24 N1 C22 O7 1.2(8) . . . . ?
C23 N1 C22 O7 179.4(5) . . . . ?
C3A C2 C1A C6A 0.9(9) . . . . ?
C4A C5 C6A C1A -1.2(9) . . . . ?
C1A C2 C3A C4A -0.8(8) . . . . ?
C6A C5 C4A C3A 1.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.988 -0.856 -0.008 1234.8 211.3 ?


_olex2_date_sample_data_collection 2016-08-04
_olex2_exptl_crystal_mounting_method 'kapton pin'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_CoBPDC2
_database_code_depnum_ccdc_archive 'CCDC 1572715'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
"catena-(tris(μ4-1,1'-biphenyl-4,4'-dicarboxylato)-tris-cobalt tetra(μ1-N,N-dimethylformamide)tetra(N,N-dimethylformamide) solvate"
_chemical_formula_moiety         'C54 H52 Co3 N4 O16, 3(C3 H7 N O)'
_chemical_formula_sum            'C63 H73 Co3 N7 O19'
_chemical_formula_weight         1409.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   13.1391(7)
_cell_length_b                   13.3582(6)
_cell_length_c                   19.7524(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.272(2)
_cell_angle_gamma                90
_cell_volume                     3328.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1032 before and 0.0637 after correction. The Ratio of minimum to maximum transmission is 0.9152. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1466
_exptl_crystal_preparation       'solvothermal synthesis'
_exptl_crystal_recrystallization_method 'Phase transition from another phase'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            135826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          .
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12322
_reflns_number_total             13622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 5679 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13622
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+1.1917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.656(11)
 0.344(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C26(H26), C38(H38), C3(H3), C6(H6), C21(H21), C18(H18),
 C58(H58), C31(H31), C57(H57), C12(H12), C37(H37), C9(H9), C35(H35), C7(H7),
 C48(H48), C20(H20), C27(H27), C23(H23), C4(H4), C32(H32), C24(H24), C13(H13),
 C40(H40), C41(H41), C34(H34), C44(H44), C51(H51), C54(H54), C63(H63)
3.b Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C52(H52A,H52B,H52C), C43(H43A,H43B,H43C), C53(H53A,H53B,H53C),
 C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co2 Co 0.67453(3) 0.24901(3) -0.17461(2) 0.01004(10) Uani 1 1 d . . . . .
Co1 Co 0.42517(4) 0.74372(3) 0.44033(3) 0.00784(8) Uani 1 1 d . . . . .
Co3 Co 0.17125(3) 1.25774(3) 1.06417(2) 0.00994(10) Uani 1 1 d . . . . .
O9 O 0.80043(19) 0.16109(14) -0.11461(12) 0.0125(4) Uani 1 1 d . . . . .
O5 O 0.40307(18) 0.65821(16) 0.35179(11) 0.0148(5) Uani 1 1 d . . . . .
O6 O 0.25880(17) 0.69057(15) 0.26172(11) 0.0130(5) Uani 1 1 d . . . . .
O12 O 1.04877(19) -0.65010(13) 0.00136(12) 0.0120(4) Uani 1 1 d . . . . .
O1 O 0.18724(17) 1.17220(16) 0.98318(11) 0.0150(5) Uani 1 1 d . . . . .
O10 O 0.69728(17) 0.09583(15) -0.21084(11) 0.0153(5) Uani 1 1 d . . . . .
O8 O 0.67878(17) 0.37388(16) -0.11300(11) 0.0141(5) Uani 1 1 d . . . . .
O14 O 0.53310(19) 0.28817(19) -0.24636(13) 0.0201(5) Uani 1 1 d . . . . .
O11 O 1.21085(18) -0.59417(16) 0.02022(12) 0.0174(5) Uani 1 1 d . . . . .
O4 O 0.43984(18) 0.82915(17) 0.52780(12) 0.0165(5) Uani 1 1 d . . . . .
O7 O 0.82081(18) 0.33845(17) -0.02165(12) 0.0158(5) Uani 1 1 d . . . . .
O2 O 0.03051(18) 1.17982(17) 0.89982(12) 0.0171(5) Uani 1 1 d . . . . .
O3 O 0.59586(18) 0.84561(17) 0.60927(12) 0.0182(5) Uani 1 1 d . . . . .
O17 O 0.32289(19) 1.21462(18) 1.12187(12) 0.0191(5) Uani 1 1 d . . . . .
O15 O 0.57818(19) 0.19025(17) -0.11271(13) 0.0217(5) Uani 1 1 d . . . . .
O18 O 0.16983(18) 1.35082(18) 1.15045(12) 0.0204(5) Uani 1 1 d . . . . .
N1 N 0.0833(2) 1.4182(2) 1.22335(15) 0.0213(6) Uani 1 1 d . . . . .
C15 C 0.3522(3) 0.6585(2) 0.28765(16) 0.0114(6) Uani 1 1 d . . . . .
O19 O -0.2114(2) 1.4382(2) 1.30096(15) 0.0385(7) Uani 1 1 d . . . . .
C10 C 0.3315(3) 0.9116(2) 0.61425(18) 0.0180(7) Uani 1 1 d . . . . .
H10 H 0.2926 0.8764 0.5734 0.022 Uiso 1 1 calc R . . . .
C16 C 0.4098(2) 0.6174(2) 0.23792(16) 0.0125(6) Uani 1 1 d . . . . .
C42 C 1.1134(2) -0.5802(2) -0.00281(16) 0.0131(6) Uani 1 1 d . . . . .
C17 C 0.3555(3) 0.5819(2) 0.17104(16) 0.0134(6) Uani 1 1 d . . . . .
H17 H 0.2802 0.5811 0.1568 0.016 Uiso 1 1 calc R . . . .
N4 N 0.4758(3) 0.2548(2) -0.04764(18) 0.0297(7) Uani 1 1 d . . . . .
C1 C 0.1273(3) 1.1599(2) 0.92162(17) 0.0139(7) Uani 1 1 d . . . . .
C29 C 0.7750(2) 0.0876(2) -0.15728(16) 0.0126(6) Uani 1 1 d . . . . .
C25 C 0.6821(2) 0.4307(2) 0.00104(16) 0.0128(6) Uani 1 1 d . . . . .
C2 C 0.1787(3) 1.1186(2) 0.86786(17) 0.0145(6) Uani 1 1 d . . . . .
C30 C 0.8346(2) -0.0088(2) -0.14052(17) 0.0147(6) Uani 1 1 d . . . . .
C26 C 0.7210(3) 0.4130(3) 0.07303(17) 0.0174(7) Uani 1 1 d . . . . .
H26 H 0.7822 0.3723 0.0901 0.021 Uiso 1 1 calc R . . . .
N5 N 0.4244(2) 0.3281(3) -0.35182(16) 0.0325(8) Uani 1 1 d . . . . .
C28 C 0.7316(2) 0.3772(2) -0.04863(16) 0.0127(6) Uani 1 1 d . . . . .
C38 C 0.9617(3) -0.4693(2) -0.06341(17) 0.0176(7) Uani 1 1 d . . . . .
H38 H 0.9163 -0.5259 -0.0692 0.021 Uiso 1 1 calc R . . . .
N3 N 0.3261(3) 0.9155(2) 0.10308(17) 0.0312(8) Uani 1 1 d . . . . .
C11 C 0.4413(3) 0.9163(2) 0.63045(16) 0.0137(7) Uani 1 1 d . . . . .
C3 C 0.1250(3) 1.1176(3) 0.79623(18) 0.0208(7) Uani 1 1 d . . . . .
H3 H 0.0535 1.1398 0.7809 0.025 Uiso 1 1 calc R . . . .
C6 C 0.3312(3) 1.0492(3) 0.84037(18) 0.0202(7) Uani 1 1 d . . . . .
H6 H 0.4019 1.0248 0.8559 0.024 Uiso 1 1 calc R . . . .
C21 C 0.5200(3) 0.6175(2) 0.25817(17) 0.0174(7) Uani 1 1 d . . . . .
H21 H 0.5574 0.6402 0.3040 0.021 Uiso 1 1 calc R . . . .
C14 C 0.4967(3) 0.8598(2) 0.58558(17) 0.0126(7) Uani 1 1 d . . . . .
C18 C 0.4114(2) 0.5478(2) 0.12512(16) 0.0141(6) Uani 1 1 d . . . . .
H18 H 0.3738 0.5226 0.0801 0.017 Uiso 1 1 calc R . . . .
C22 C 0.5810(2) 0.5135(2) 0.09559(16) 0.0149(6) Uani 1 1 d . . . . .
N6 N 0.6334(3) -0.1369(2) -0.05224(18) 0.0328(8) Uani 1 1 d . . . . .
C58 C 0.5194(3) 0.3109(3) -0.3080(2) 0.0269(8) Uani 1 1 d . . . . .
H58 H 0.5796 0.3166 -0.3254 0.032 Uiso 1 1 calc R . . . .
C31 C 0.8065(3) -0.0917(2) -0.18492(17) 0.0169(7) Uani 1 1 d . . . . .
H31 H 0.7530 -0.0857 -0.2285 0.020 Uiso 1 1 calc R . . . .
C8 C 0.3337(3) 1.0099(2) 0.71740(17) 0.0163(7) Uani 1 1 d . . . . .
C57 C 0.5038(3) 0.2446(3) -0.1064(2) 0.0237(8) Uani 1 1 d . . . . .
H57 H 0.4648 0.2809 -0.1466 0.028 Uiso 1 1 calc R . . . .
C19 C 0.5223(2) 0.5502(2) 0.14472(16) 0.0151(6) Uani 1 1 d . . . . .
C12 C 0.4973(3) 0.9716(2) 0.68865(17) 0.0171(7) Uani 1 1 d . . . . .
H12 H 0.5722 0.9770 0.6993 0.021 Uiso 1 1 calc R . . . .
C39 C 1.0695(2) -0.4804(2) -0.03101(16) 0.0137(6) Uani 1 1 d . . . . .
C37 C 0.9199(3) -0.3769(2) -0.08725(18) 0.0188(7) Uani 1 1 d . . . . .
H37 H 0.8462 -0.3708 -0.1100 0.023 Uiso 1 1 calc R . . . .
C9 C 0.2782(3) 0.9575(3) 0.65707(18) 0.0190(7) Uani 1 1 d . . . . .
H9 H 0.2031 0.9535 0.6453 0.023 Uiso 1 1 calc R . . . .
C35 C 0.9143(3) -0.0185(2) -0.07742(19) 0.0237(8) Uani 1 1 d . . . . .
H35 H 0.9339 0.0375 -0.0469 0.028 Uiso 1 1 calc R . . . .
C7 C 0.2827(3) 1.0834(2) 0.88960(18) 0.0187(7) Uani 1 1 d . . . . .
H7 H 0.3202 1.0831 0.9383 0.022 Uiso 1 1 calc R . . . .
C48 C 0.0870(3) 1.3722(3) 1.16540(18) 0.0232(8) Uani 1 1 d . . . . .
H48 H 0.0216 1.3539 1.1327 0.028 Uiso 1 1 calc R . . . .
C20 C 0.5761(3) 0.5850(2) 0.21233(17) 0.0181(7) Uani 1 1 d . . . . .
H20 H 0.6514 0.5863 0.2268 0.022 Uiso 1 1 calc R . . . .
C5 C 0.2789(3) 1.0496(2) 0.76819(17) 0.0169(7) Uani 1 1 d . . . . .
C36 C 0.9844(3) -0.2921(2) -0.07844(17) 0.0164(7) Uani 1 1 d . . . . .
C27 C 0.6718(3) 0.4538(2) 0.12047(17) 0.0172(7) Uani 1 1 d . . . . .
H27 H 0.6995 0.4414 0.1696 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5451(3) 0.5338(2) 0.02360(17) 0.0174(7) Uani 1 1 d . . . . .
H23 H 0.4854 0.5763 0.0063 0.021 Uiso 1 1 calc R . . . .
C4 C 0.1748(3) 1.0846(3) 0.74720(18) 0.0203(7) Uani 1 1 d . . . . .
H4 H 0.1374 1.0858 0.6985 0.024 Uiso 1 1 calc R . . . .
C32 C 0.8563(3) -0.1825(2) -0.16538(17) 0.0184(7) Uani 1 1 d . . . . .
H32 H 0.8365 -0.2386 -0.1957 0.022 Uiso 1 1 calc R . . . .
C24 C 0.5950(3) 0.4930(2) -0.02313(17) 0.0167(7) Uani 1 1 d . . . . .
H24 H 0.5694 0.5077 -0.0720 0.020 Uiso 1 1 calc R . . . .
N2 N 0.4751(2) 1.2512(2) 1.20690(17) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.4441(3) 1.0189(2) 0.73122(17) 0.0184(7) Uani 1 1 d . . . . .
H13 H 0.4828 1.0580 0.7702 0.022 Uiso 1 1 calc R . . . .
C40 C 1.1343(3) -0.3968(2) -0.02202(18) 0.0189(7) Uani 1 1 d . . . . .
H40 H 1.2083 -0.4035 -0.0003 0.023 Uiso 1 1 calc R . . . .
C47 C 0.1797(3) 1.4445(3) 1.27697(19) 0.0265(8) Uani 1 1 d . . . . .
H47A H 0.1868 1.4024 1.3187 0.040 Uiso 1 1 calc GR . . . .
H47B H 0.1769 1.5150 1.2899 0.040 Uiso 1 1 calc GR . . . .
H47C H 0.2408 1.4337 1.2586 0.040 Uiso 1 1 calc GR . . . .
C41 C 1.0919(3) -0.3030(2) -0.04461(19) 0.0218(7) Uani 1 1 d . . . . .
H41 H 1.1369 -0.2460 -0.0368 0.026 Uiso 1 1 calc R . . . .
C59 C 0.3312(3) 0.3159(4) -0.3265(2) 0.0363(10) Uani 1 1 d . . . . .
H59A H 0.3265 0.2463 -0.3120 0.054 Uiso 1 1 calc GR . . . .
H59B H 0.2675 0.3330 -0.3643 0.054 Uiso 1 1 calc GR . . . .
H59C H 0.3368 0.3603 -0.2861 0.054 Uiso 1 1 calc GR . . . .
O16 O 0.4558(4) 0.9668(3) 0.0552(2) 0.0799(14) Uani 1 1 d . . . . .
C33 C 0.9352(3) -0.1930(2) -0.10188(18) 0.0170(7) Uani 1 1 d . . . . .
C34 C 0.9651(3) -0.1091(2) -0.0590(2) 0.0262(8) Uani 1 1 d . . . . .
H34 H 1.0212 -0.1143 -0.0166 0.031 Uiso 1 1 calc R . . . .
N023 N -0.1749(3) 1.2878(3) 1.35716(19) 0.0365(8) Uani 1 1 d . . . . .
C44 C -0.1914(3) 1.3871(3) 1.3542(2) 0.0327(9) Uani 1 1 d . . . . .
H44 H -0.1871 1.4204 1.3974 0.039 Uiso 1 1 calc R . . . .
C62 C 0.6302(4) -0.0296(3) -0.0539(2) 0.0399(10) Uani 1 1 d . . . . .
H62A H 0.5764 -0.0058 -0.0319 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.6122 -0.0066 -0.1030 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.6997 -0.0029 -0.0280 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.5336(4) 0.2071(4) 0.0176(2) 0.0436(11) Uani 1 1 d . . . . .
H55A H 0.4920 0.1511 0.0277 0.065 Uiso 1 1 calc GR . . . .
H55B H 0.5466 0.2558 0.0562 0.065 Uiso 1 1 calc GR . . . .
H55C H 0.6016 0.1821 0.0131 0.065 Uiso 1 1 calc GR . . . .
C51 C 0.3821(3) 1.2749(3) 1.16226(18) 0.0189(7) Uani 1 1 d . . . . .
H51 H 0.3595 1.3426 1.1612 0.023 Uiso 1 1 calc R . . . .
C56 C 0.3848(4) 0.3158(3) -0.0454(3) 0.0494(13) Uani 1 1 d . . . . .
H56A H 0.3559 0.3488 -0.0911 0.074 Uiso 1 1 calc GR . . . .
H56B H 0.4070 0.3666 -0.0084 0.074 Uiso 1 1 calc GR . . . .
H56C H 0.3302 0.2731 -0.0353 0.074 Uiso 1 1 calc GR . . . .
C46 C -0.0154(3) 1.4330(3) 1.2423(2) 0.0333(9) Uani 1 1 d . . . . .
H46A H -0.0757 1.4167 1.2018 0.050 Uiso 1 1 calc GR . . . .
H46B H -0.0206 1.5030 1.2559 0.050 Uiso 1 1 calc GR . . . .
H46C H -0.0162 1.3892 1.2820 0.050 Uiso 1 1 calc GR . . . .
C49 C 0.5131(3) 1.1485(3) 1.2127(2) 0.0401(11) Uani 1 1 d . . . . .
H49A H 0.4578 1.1049 1.1838 0.060 Uiso 1 1 calc GR . . . .
H49B H 0.5304 1.1270 1.2620 0.060 Uiso 1 1 calc GR . . . .
H49C H 0.5766 1.1443 1.1961 0.060 Uiso 1 1 calc GR . . . .
C50 C 0.5396(3) 1.3262(3) 1.2521(2) 0.0331(9) Uani 1 1 d . . . . .
H50A H 0.6050 1.3365 1.2384 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.5573 1.3037 1.3012 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.5002 1.3893 1.2472 0.050 Uiso 1 1 calc GR . . . .
O13 O 0.6156(4) -0.2830(3) -0.1125(2) 0.0853(14) Uani 1 1 d . . . . .
C52 C 0.3736(5) 0.8201(4) 0.1249(3) 0.0619(15) Uani 1 1 d . . . . .
H52A H 0.3843 0.8119 0.1757 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.4421 0.8161 0.1144 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.3268 0.7670 0.0995 0.093 Uiso 1 1 calc GR . . . .
C43 C -0.1481(4) 1.2337(4) 1.4233(3) 0.0510(12) Uani 1 1 d . . . . .
H43A H -0.0752 1.2087 1.4336 0.077 Uiso 1 1 calc GR . . . .
H43B H -0.1968 1.1772 1.4199 0.077 Uiso 1 1 calc GR . . . .
H43C H -0.1541 1.2786 1.4613 0.077 Uiso 1 1 calc GR . . . .
C53 C 0.2286(4) 0.9398(4) 0.1195(3) 0.0554(13) Uani 1 1 d . . . . .
H53A H 0.1729 0.8930 0.0951 0.083 Uiso 1 1 calc GR . . . .
H53B H 0.2072 1.0083 0.1039 0.083 Uiso 1 1 calc GR . . . .
H53C H 0.2393 0.9348 0.1705 0.083 Uiso 1 1 calc GR . . . .
C54 C 0.3719(5) 0.9807(3) 0.0696(3) 0.0528(14) Uani 1 1 d . . . . .
H54 H 0.3367 1.0426 0.0557 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4096(4) 0.3604(5) -0.4243(2) 0.0563(14) Uani 1 1 d . . . . .
H60A H 0.4789 0.3703 -0.4328 0.084 Uiso 1 1 calc GR . . . .
H60B H 0.3701 0.4236 -0.4323 0.084 Uiso 1 1 calc GR . . . .
H60C H 0.3699 0.3093 -0.4566 0.084 Uiso 1 1 calc GR . . . .
C61 C 0.6570(5) -0.1821(4) 0.0169(3) 0.0605(14) Uani 1 1 d . . . . .
H61A H 0.7274 -0.1605 0.0452 0.091 Uiso 1 1 calc GR . . . .
H61B H 0.6558 -0.2551 0.0123 0.091 Uiso 1 1 calc GR . . . .
H61C H 0.6037 -0.1612 0.0402 0.091 Uiso 1 1 calc GR . . . .
C63 C 0.6163(4) -0.1919(4) -0.1103(3) 0.0511(12) Uani 1 1 d . . . . .
H63 H 0.6036 -0.1573 -0.1539 0.061 Uiso 1 1 calc R . . . .
C45 C -0.1772(4) 1.2309(4) 1.2946(3) 0.0491(12) Uani 1 1 d . . . . .
H45A H -0.2000 1.2743 1.2530 0.074 Uiso 1 1 calc GR . . . .
H45B H -0.2269 1.1750 1.2900 0.074 Uiso 1 1 calc GR . . . .
H45C H -0.1061 1.2049 1.2982 0.074 Uiso 1 1 calc GR . . . .


_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
Co2 O9 2.103(2) . ?
Co2 O6 2.059(2) 2_564 ?
Co2 O10 2.215(2) . ?
Co2 O8 2.056(2) . ?
Co2 O14 2.064(2) . ?
Co2 O15 2.140(2) . ?
Co2 C29 2.502(3) . ?
Co1 O9 2.118(2) 2_465 ?
Co1 O5 2.040(2) . ?
Co1 O12 2.135(2) 2_455 ?
Co1 O4 2.034(2) . ?
Co1 O7 2.056(2) 2_465 ?
Co1 O2 2.054(2) 2_574 ?
Co3 O12 2.127(2) 1_476 ?
Co3 O1 2.024(2) . ?
Co3 O11 2.278(2) 1_476 ?
Co3 O3 2.043(2) 2_475 ?
Co3 O17 2.080(2) . ?
Co3 O18 2.114(2) . ?
O9 Co1 2.118(2) 2_564 ?
O9 C29 1.276(4) . ?
O5 C15 1.256(4) . ?
O6 Co2 2.059(2) 2_465 ?
O6 C15 1.264(4) . ?
O12 Co1 2.135(2) 2_554 ?
O12 Co3 2.127(2) 1_634 ?
O12 C42 1.280(4) . ?
O1 C1 1.260(4) . ?
O10 C29 1.253(4) . ?
O8 C28 1.267(4) . ?
O14 C58 1.219(4) . ?
O11 Co3 2.278(2) 1_634 ?
O11 C42 1.247(4) . ?
O4 C14 1.245(4) . ?
O7 Co1 2.056(2) 2_564 ?
O7 C28 1.255(4) . ?
O2 Co1 2.054(2) 2_475 ?
O2 C1 1.252(4) . ?
O3 Co3 2.043(2) 2_574 ?
O3 C14 1.269(4) . ?
O17 C51 1.242(4) . ?
O15 C57 1.251(4) . ?
O18 C48 1.239(4) . ?
N1 C48 1.313(4) . ?
N1 C47 1.449(5) . ?
N1 C46 1.460(5) . ?
C15 C16 1.502(4) . ?
O19 C44 1.219(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C10 C9 1.384(5) . ?
C16 C17 1.397(4) . ?
C16 C21 1.390(5) . ?
C42 C39 1.497(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
N4 C57 1.318(5) . ?
N4 C55 1.448(6) . ?
N4 C56 1.458(5) . ?
C1 C2 1.513(4) . ?
C29 C30 1.495(4) . ?
C25 C26 1.390(5) . ?
C25 C28 1.501(4) . ?
C25 C24 1.387(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.394(5) . ?
C30 C31 1.397(4) . ?
C30 C35 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(4) . ?
N5 C58 1.324(5) . ?
N5 C59 1.457(5) . ?
N5 C60 1.456(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C38 C37 1.379(5) . ?
N3 C52 1.431(5) . ?
N3 C53 1.445(6) . ?
N3 C54 1.334(5) . ?
C11 C14 1.499(4) . ?
C11 C12 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C6 C5 1.399(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(4) . ?
C22 C19 1.483(4) . ?
C22 C27 1.404(5) . ?
C22 C23 1.394(5) . ?
N6 C62 1.434(5) . ?
N6 C61 1.446(6) . ?
N6 C63 1.328(6) . ?
C58 H58 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.380(4) . ?
C8 C9 1.398(5) . ?
C8 C5 1.488(4) . ?
C8 C13 1.404(4) . ?
C57 H57 0.9500 . ?
C19 C20 1.404(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C39 C40 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.396(5) . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.380(5) . ?
C7 H7 0.9500 . ?
C48 H48 0.9500 . ?
C20 H20 0.9500 . ?
C5 C4 1.394(5) . ?
C36 C41 1.391(5) . ?
C36 C33 1.488(4) . ?
C27 H27 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.386(4) . ?
C4 H4 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C24 H24 0.9500 . ?
N2 C51 1.329(5) . ?
N2 C49 1.453(5) . ?
N2 C50 1.448(5) . ?
C13 H13 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.393(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C41 H41 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O16 C54 1.228(6) . ?
C33 C34 1.394(5) . ?
C34 H34 0.9500 . ?
N023 C44 1.342(5) . ?
N023 C43 1.448(6) . ?
N023 C45 1.444(6) . ?
C44 H44 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C51 H51 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O13 C63 1.217(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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
O9 Co2 O10 60.67(8) . . ?
O9 Co2 O15 88.34(9) . . ?
O9 Co2 C29 30.65(9) . . ?
O6 Co2 O9 95.19(9) 2_564 . ?
O6 Co2 O10 91.17(8) 2_564 . ?
O6 Co2 O14 90.92(9) 2_564 . ?
O6 Co2 O15 176.42(9) 2_564 . ?
O6 Co2 C29 93.89(9) 2_564 . ?
O10 Co2 C29 30.03(9) . . ?
O8 Co2 O9 103.47(9) . . ?
O8 Co2 O6 96.51(8) . 2_564 ?
O8 Co2 O10 163.06(8) . . ?
O8 Co2 O14 94.05(9) . . ?
O8 Co2 O15 83.20(9) . . ?
O8 Co2 C29 133.83(9) . . ?
O14 Co2 O9 160.62(9) . . ?
O14 Co2 O10 100.91(9) . . ?
O14 Co2 O15 85.54(9) . . ?
O14 Co2 C29 130.67(10) . . ?
O15 Co2 O10 90.05(8) . . ?
O15 Co2 C29 88.84(9) . . ?
O9 Co1 O12 176.61(10) 2_465 2_455 ?
O5 Co1 O9 89.60(9) . 2_465 ?
O5 Co1 O12 93.39(9) . 2_455 ?
O5 Co1 O7 93.72(9) . 2_465 ?
O5 Co1 O2 83.92(9) . 2_574 ?
O4 Co1 O9 88.51(9) . 2_465 ?
O4 Co1 O5 177.36(11) . . ?
O4 Co1 O12 88.45(9) . 2_455 ?
O4 Co1 O7 84.46(9) . 2_465 ?
O4 Co1 O2 97.94(10) . 2_574 ?
O7 Co1 O9 90.47(9) 2_465 2_465 ?
O7 Co1 O12 87.75(9) 2_465 2_455 ?
O2 Co1 O9 90.63(9) 2_574 2_465 ?
O2 Co1 O12 91.28(9) 2_574 2_455 ?
O2 Co1 O7 177.39(10) 2_574 2_465 ?
O12 Co3 O11 59.43(8) 1_476 1_476 ?
O1 Co3 O12 95.44(9) . 1_476 ?
O1 Co3 O11 95.95(9) . 1_476 ?
O1 Co3 O3 97.68(9) . 2_475 ?
O1 Co3 O17 88.91(9) . . ?
O1 Co3 O18 174.56(9) . . ?
O3 Co3 O12 105.39(9) 2_475 1_476 ?
O3 Co3 O11 160.58(9) 2_475 1_476 ?
O3 Co3 O17 94.65(9) 2_475 . ?
O3 Co3 O18 86.05(10) 2_475 . ?
O17 Co3 O12 158.68(9) . 1_476 ?
O17 Co3 O11 99.39(9) . 1_476 ?
O17 Co3 O18 86.83(9) . . ?
O18 Co3 O12 87.35(9) . 1_476 ?
O18 Co3 O11 81.43(9) . 1_476 ?
Co2 O9 Co1 109.10(9) . 2_564 ?
C29 O9 Co2 92.22(19) . . ?
C29 O9 Co1 145.3(2) . 2_564 ?
C15 O5 Co1 140.4(2) . . ?
C15 O6 Co2 120.81(19) . 2_465 ?
Co3 O12 Co1 108.77(8) 1_634 2_554 ?
C42 O12 Co1 143.5(2) . 2_554 ?
C42 O12 Co3 93.02(19) . 1_634 ?
C1 O1 Co3 131.4(2) . . ?
C29 O10 Co2 87.73(17) . . ?
C28 O8 Co2 122.58(19) . . ?
C58 O14 Co2 127.0(2) . . ?
C42 O11 Co3 87.03(18) . 1_634 ?
C14 O4 Co1 148.5(2) . . ?
C28 O7 Co1 134.8(2) . 2_564 ?
C1 O2 Co1 134.6(2) . 2_475 ?
C14 O3 Co3 120.9(2) . 2_574 ?
C51 O17 Co3 120.3(2) . . ?
C57 O15 Co2 116.6(2) . . ?
C48 O18 Co3 122.3(2) . . ?
C48 N1 C47 120.8(3) . . ?
C48 N1 C46 122.6(3) . . ?
C47 N1 C46 116.0(3) . . ?
O5 C15 O6 126.3(3) . . ?
O5 C15 C16 115.8(3) . . ?
O6 C15 C16 117.9(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.7(3) . . ?
C17 C16 C15 121.7(3) . . ?
C21 C16 C15 119.1(3) . . ?
C21 C16 C17 119.2(3) . . ?
O12 C42 C39 118.7(3) . . ?
O11 C42 O12 119.9(3) . . ?
O11 C42 C39 121.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C57 N4 C55 122.1(3) . . ?
C57 N4 C56 121.2(4) . . ?
C55 N4 C56 116.7(4) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 O1 127.2(3) . . ?
O2 C1 C2 116.5(3) . . ?
O9 C29 Co2 57.14(15) . . ?
O9 C29 C30 119.5(3) . . ?
O10 C29 Co2 62.24(15) . . ?
O10 C29 O9 119.4(3) . . ?
O10 C29 C30 121.0(3) . . ?
C30 C29 Co2 175.1(2) . . ?
C26 C25 C28 119.0(3) . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 C28 121.8(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C7 118.9(3) . . ?
C7 C2 C1 119.9(3) . . ?
C31 C30 C29 120.9(3) . . ?
C35 C30 C29 119.6(3) . . ?
C35 C30 C31 119.3(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C58 N5 C59 119.0(3) . . ?
C58 N5 C60 122.4(3) . . ?
C60 N5 C59 118.5(3) . . ?
O8 C28 C25 117.2(3) . . ?
O7 C28 O8 126.5(3) . . ?
O7 C28 C25 116.3(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.7(3) . . ?
C52 N3 C53 118.2(4) . . ?
C54 N3 C52 120.8(4) . . ?
C54 N3 C53 121.1(4) . . ?
C10 C11 C14 119.1(3) . . ?
C10 C11 C12 119.3(3) . . ?
C12 C11 C14 121.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
O4 C14 O3 125.4(3) . . ?
O4 C14 C11 116.2(3) . . ?
O3 C14 C11 118.4(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C27 C22 C19 120.4(3) . . ?
C23 C22 C19 120.9(3) . . ?
C23 C22 C27 118.6(3) . . ?
C62 N6 C61 115.9(4) . . ?
C63 N6 C62 122.5(4) . . ?
C63 N6 C61 121.7(4) . . ?
O14 C58 N5 123.0(3) . . ?
O14 C58 H58 118.5 . . ?
N5 C58 H58 118.5 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C9 C8 C5 121.2(3) . . ?
C9 C8 C13 118.2(3) . . ?
C13 C8 C5 120.5(3) . . ?
O15 C57 N4 124.5(4) . . ?
O15 C57 H57 117.7 . . ?
N4 C57 H57 117.7 . . ?
C18 C19 C22 120.3(3) . . ?
C18 C19 C20 118.6(3) . . ?
C20 C19 C22 121.0(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C38 C39 C42 120.3(3) . . ?
C40 C39 C42 120.7(3) . . ?
C40 C39 C38 119.0(3) . . ?
C38 C37 H37 119.5 . . ?
C38 C37 C36 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
O18 C48 N1 124.5(3) . . ?
O18 C48 H48 117.8 . . ?
N1 C48 H48 117.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C6 C5 C8 119.6(3) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C8 122.6(3) . . ?
C37 C36 C33 119.1(3) . . ?
C41 C36 C37 118.3(3) . . ?
C41 C36 C33 122.5(3) . . ?
C26 C27 C22 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C51 N2 C49 120.6(3) . . ?
C51 N2 C50 120.9(3) . . ?
C50 N2 C49 118.5(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C36 C41 C40 120.6(3) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C32 C33 C36 121.3(3) . . ?
C32 C33 C34 118.6(3) . . ?
C34 C33 C36 120.1(3) . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C44 N023 C43 121.9(4) . . ?
C44 N023 C45 121.2(4) . . ?
C45 N023 C43 116.8(4) . . ?
O19 C44 N023 125.7(4) . . ?
O19 C44 H44 117.1 . . ?
N023 C44 H44 117.1 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O17 C51 N2 124.4(3) . . ?
O17 C51 H51 117.8 . . ?
N2 C51 H51 117.8 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N023 C43 H43A 109.5 . . ?
N023 C43 H43B 109.5 . . ?
N023 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 H54 117.5 . . ?
O16 C54 N3 125.1(4) . . ?
O16 C54 H54 117.5 . . ?
N5 C60 H60A 109.5 . . ?
N5 C60 H60B 109.5 . . ?
N5 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C63 H63 117.2 . . ?
O13 C63 N6 125.5(5) . . ?
O13 C63 H63 117.2 . . ?
N023 C45 H45A 109.5 . . ?
N023 C45 H45B 109.5 . . ?
N023 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Co2 O9 C29 O10 0.8(3) . . . . ?
Co2 O9 C29 C30 -175.8(2) . . . . ?
Co2 O6 C15 O5 0.7(4) 2_465 . . . ?
Co2 O6 C15 C16 -178.76(19) 2_465 . . . ?
Co2 O10 C29 O9 -0.8(3) . . . . ?
Co2 O10 C29 C30 175.8(3) . . . . ?
Co2 O8 C28 O7 37.6(4) . . . . ?
Co2 O8 C28 C25 -141.0(2) . . . . ?
Co2 O14 C58 N5 174.9(3) . . . . ?
Co2 O15 C57 N4 -140.2(3) . . . . ?
Co1 O9 C29 Co2 -129.1(3) 2_564 . . . ?
Co1 O9 C29 O10 -128.3(3) 2_564 . . . ?
Co1 O9 C29 C30 55.1(5) 2_564 . . . ?
Co1 O5 C15 O6 -37.3(5) . . . . ?
Co1 O5 C15 C16 142.2(3) . . . . ?
Co1 O12 C42 O11 -120.0(3) 2_554 . . . ?
Co1 O12 C42 C39 64.1(4) 2_554 . . . ?
Co1 O4 C14 O3 8.5(6) . . . . ?
Co1 O4 C14 C11 -170.4(3) . . . . ?
Co1 O7 C28 O8 0.4(5) 2_564 . . . ?
Co1 O7 C28 C25 179.0(2) 2_564 . . . ?
Co1 O2 C1 O1 10.7(5) 2_475 . . . ?
Co1 O2 C1 C2 -168.0(2) 2_475 . . . ?
Co3 O12 C42 O11 7.8(3) 1_634 . . . ?
Co3 O12 C42 C39 -168.0(2) 1_634 . . . ?
Co3 O1 C1 O2 -18.5(5) . . . . ?
Co3 O1 C1 C2 160.2(2) . . . . ?
Co3 O11 C42 O12 -7.3(3) 1_634 . . . ?
Co3 O11 C42 C39 168.4(3) 1_634 . . . ?
Co3 O3 C14 O4 -13.9(4) 2_574 . . . ?
Co3 O3 C14 C11 164.9(2) 2_574 . . . ?
Co3 O17 C51 N2 172.1(3) . . . . ?
Co3 O18 C48 N1 170.5(3) . . . . ?
O9 C29 C30 C31 177.8(3) . . . . ?
O9 C29 C30 C35 2.4(4) . . . . ?
O5 C15 C16 C17 158.1(3) . . . . ?
O5 C15 C16 C21 -24.0(4) . . . . ?
O6 C15 C16 C17 -22.4(4) . . . . ?
O6 C15 C16 C21 155.5(3) . . . . ?
O12 C42 C39 C38 -11.3(4) . . . . ?
O12 C42 C39 C40 165.3(3) . . . . ?
O1 C1 C2 C3 -169.1(3) . . . . ?
O1 C1 C2 C7 8.8(4) . . . . ?
O10 C29 C30 C31 1.3(4) . . . . ?
O10 C29 C30 C35 -174.1(3) . . . . ?
O11 C42 C39 C38 172.9(3) . . . . ?
O11 C42 C39 C40 -10.4(5) . . . . ?
O2 C1 C2 C3 9.7(4) . . . . ?
O2 C1 C2 C7 -172.3(3) . . . . ?
C15 C16 C17 C18 177.5(3) . . . . ?
C15 C16 C21 C20 -176.6(3) . . . . ?
C10 C11 C14 O4 14.7(4) . . . . ?
C10 C11 C14 O3 -164.2(3) . . . . ?
C10 C11 C12 C13 2.0(5) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C16 C21 C20 C19 -0.7(5) . . . . ?
C42 C39 C40 C41 -176.1(3) . . . . ?
C17 C16 C21 C20 1.4(5) . . . . ?
C17 C18 C19 C22 179.9(3) . . . . ?
C17 C18 C19 C20 1.8(5) . . . . ?
C1 C2 C3 C4 176.5(3) . . . . ?
C1 C2 C7 C6 -177.5(3) . . . . ?
C29 C30 C31 C32 -174.3(3) . . . . ?
C29 C30 C35 C34 175.6(3) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C35 C34 C33 -2.2(6) . . . . ?
C26 C25 C28 O8 162.0(3) . . . . ?
C26 C25 C28 O7 -16.7(4) . . . . ?
C26 C25 C24 C23 -2.4(5) . . . . ?
C28 C25 C26 C27 -174.2(3) . . . . ?
C28 C25 C24 C23 173.9(3) . . . . ?
C38 C39 C40 C41 0.5(5) . . . . ?
C38 C37 C36 C41 -0.4(5) . . . . ?
C38 C37 C36 C33 -177.1(3) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C11 C12 C13 C8 1.6(5) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C14 C11 C12 C13 -176.7(3) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C22 C19 C20 C21 -178.9(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C31 C30 C35 C34 0.1(5) . . . . ?
C31 C32 C33 C36 176.1(3) . . . . ?
C31 C32 C33 C34 -1.7(5) . . . . ?
C8 C5 C4 C3 177.6(3) . . . . ?
C19 C22 C27 C26 174.6(3) . . . . ?
C19 C22 C23 C24 -174.8(3) . . . . ?
C12 C11 C14 O4 -166.6(3) . . . . ?
C12 C11 C14 O3 14.5(5) . . . . ?
C39 C38 C37 C36 -1.0(5) . . . . ?
C39 C40 C41 C36 -1.9(5) . . . . ?
C37 C38 C39 C42 177.6(3) . . . . ?
C37 C38 C39 C40 0.9(5) . . . . ?
C37 C36 C41 C40 1.8(5) . . . . ?
C37 C36 C33 C32 -41.9(5) . . . . ?
C37 C36 C33 C34 135.9(4) . . . . ?
C9 C10 C11 C14 175.9(3) . . . . ?
C9 C10 C11 C12 -2.8(5) . . . . ?
C9 C8 C5 C6 144.0(3) . . . . ?
C9 C8 C5 C4 -33.7(5) . . . . ?
C9 C8 C13 C12 -4.2(5) . . . . ?
C35 C30 C31 C32 1.1(5) . . . . ?
C7 C2 C3 C4 -1.5(5) . . . . ?
C7 C6 C5 C8 -178.6(3) . . . . ?
C7 C6 C5 C4 -0.9(5) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C5 C8 C9 C10 -172.9(3) . . . . ?
C5 C8 C13 C12 172.1(3) . . . . ?
C36 C33 C34 C35 -174.8(3) . . . . ?
C27 C22 C19 C18 -137.0(3) . . . . ?
C27 C22 C19 C20 41.0(5) . . . . ?
C27 C22 C23 C24 2.5(5) . . . . ?
C23 C22 C19 C18 40.1(5) . . . . ?
C23 C22 C19 C20 -141.8(3) . . . . ?
C23 C22 C27 C26 -2.7(5) . . . . ?
C32 C33 C34 C35 3.0(5) . . . . ?
C24 C25 C26 C27 2.2(5) . . . . ?
C24 C25 C28 O8 -14.3(4) . . . . ?
C24 C25 C28 O7 167.0(3) . . . . ?
C13 C8 C9 C10 3.3(5) . . . . ?
C13 C8 C5 C6 -32.2(5) . . . . ?
C13 C8 C5 C4 150.1(3) . . . . ?
C47 N1 C48 O18 -2.6(6) . . . . ?
C41 C36 C33 C32 141.5(3) . . . . ?
C41 C36 C33 C34 -40.7(5) . . . . ?
C59 N5 C58 O14 -2.3(6) . . . . ?
C33 C36 C41 C40 178.5(3) . . . . ?
C62 N6 C63 O13 -178.2(5) . . . . ?
C55 N4 C57 O15 3.4(5) . . . . ?
C56 N4 C57 O15 -177.0(3) . . . . ?
C46 N1 C48 O18 -173.6(4) . . . . ?
C49 N2 C51 O17 -1.8(6) . . . . ?
C50 N2 C51 O17 179.8(3) . . . . ?
C52 N3 C54 O16 -0.7(8) . . . . ?
C43 N023 C44 O19 177.9(4) . . . . ?
C53 N3 C54 O16 178.2(5) . . . . ?
C60 N5 C58 O14 176.6(4) . . . . ?
C61 N6 C63 O13 2.0(8) . . . . ?
C45 N023 C44 O19 1.5(6) . . . . ?

_olex2_date_sample_data_collection 2016-08-10
_olex2_exptl_crystal_mounting_method 'kapton pin'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.656(11)
2 0.344(11)

_chemical_properties_physical    'Phase transition above 324K'
####################################################################### 
# 
# 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_IRMOF-9(Co)
_database_code_depnum_ccdc_archive 'CCDC 1572716'
_audit_update_record             
;
2018-09-30 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_IRMOF-9(Co)         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The transmetalation causes damages to the solid (mosaicity, defects), reducing the diffraction power of the sample
;
_vrf_PLAT084_IRMOF-9(Co)         
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.37 Report
RESPONSE: Bragg peaks shape and intensity anomalies caused by the simultaneous presence of correlated disorder and high mosaicity causes a high wR2 value
;
# Added during the CSD deposition process: Sunday 30 September 2018 11:42 AM
# end Validation Reply Form

_audit_creation_date             2018-08-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C84 H48 Co8 O26)'
_chemical_formula_sum            'C42 H24 Co4 O13'
_chemical_formula_weight         972.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Co O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3550 0.9390 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.1291(4)
_cell_length_b                   21.8862(5)
_cell_length_c                   26.2493(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9840.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16234
_cell_measurement_temperature    258
_cell_measurement_theta_max      29.6890
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_preparation       transmetalation
_exptl_crystal_recrystallization_method 
'solvothermal synthesis and transmetalation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.883
_diffrn_reflns_theta_max         22.883
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      258.0
_diffrn_detector                 'Pilatus 2M detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   0.30    0.50   0.00   0.00   0.00    --  1200
;
_diffrn_measurement_device       'Huber 4-circles Kappa Goniometer'
_diffrn_measurement_device_type  '4-circles Kappa Goniometer'
_diffrn_measurement_method       'Rotation around the Phi axis'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0141405000
_diffrn_orient_matrix_UB_12      0.0099348000
_diffrn_orient_matrix_UB_13      0.0236424000
_diffrn_orient_matrix_UB_21      -0.0278076000
_diffrn_orient_matrix_UB_22      0.0180880000
_diffrn_orient_matrix_UB_23      -0.0123627000
_diffrn_orient_matrix_UB_31      -0.0263727000
_diffrn_orient_matrix_UB_32      -0.0244273000
_diffrn_orient_matrix_UB_33      0.0004140000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_special_details          .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             7237
_reflns_odcompleteness_completeness 84.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.37
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     2513
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.1119
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3473
_refine_ls_wR_factor_ref         0.3705
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C1
 1.45 with sigma of 0.02
 C1A-C2A
 1.45 with sigma of 0.02
 O4-C14
 1.25 with sigma of 0.02
 O5-C14
 1.25 with sigma of 0.02
 C5A-C8A
 1.5 with sigma of 0.05
 C5-C8
 1.5 with sigma of 0.05
 C2B-C1B
 1.45 with sigma of 0.02
 O3B-C1B = O3-C1 = O3A-C1A = O2A-C1A = O2-C1 = O2B-C1B
 1.25 with sigma of 0.02
 O4A-C14A = O5A-C14A = O5B-C14B = O4B-C14B
 1.25 with sigma of 0.02
 C11A-C14A = C11B-C14B = C11-C14
 1.45 with sigma of 0.02
 C8B-C5B
 1.5 with sigma of 0.05
 C18-C17
 1.4 with sigma of 0.02
 C20-C21
 1.4 with sigma of 0.02
 C21-C16 = C21-C20 = C20-C19
 1.39 with sigma of 0.02
 C16-C17
 1.4 with sigma of 0.02
 C18-C19
 1.4 with sigma of 0.02
 C19-C20
 1.4 with sigma of 0.02
 C21-C16
 1.4 with sigma of 0.02
 C18-C19 = C18-C17 = C16-C17 = C16-C21 = C21-C20 = C20-C19
 1.4 with sigma of 0.02
 O7-C15
 1.25 with sigma of 0.02
 O6-C15
 1.25 with sigma of 0.02
 O7-C15 = O6-C15
 1.25 with sigma of 0.02
 C16-C15
 1.45 with sigma of 0.02
 C15-C16
 1.45 with sigma of 0.02
 O7A-C15A = O6A-C15A
 1.25 with sigma of 0.02
 C15A-C16A
 1.45 with sigma of 0.02
 O8-C28 = O8A-C28A = O9A-C28A = O9-C28
 1.25 with sigma of 0.02
 C25-C28 = C25A-C28A
 1.45 with sigma of 0.02
 O2A-O3A
 2.25 with sigma of 0.04
 O2-O3
 2.25 with sigma of 0.04
 O3A-O2A
 2.25 with sigma of 0.04
 C2-O3
 2.35 with sigma of 0.04
 C2-O2
 2.35 with sigma of 0.04
 C1-C3
 2.45 with sigma of 0.04
 C7-C1
 2.45 with sigma of 0.02
 C2A-O3A
 2.35 with sigma of 0.04
 C2A-O2A
 2.35 with sigma of 0.04
 O4A-O5A
 2.25 with sigma of 0.04
 C11A-O5A
 2.35 with sigma of 0.04
 C11A-O4A
 2.35 with sigma of 0.04
 O4-O5
 2.25 with sigma of 0.04
 C11-O5
 2.35 with sigma of 0.04
 C11-O4
 2.35 with sigma of 0.04
 O2B-O3B
 2.25 with sigma of 0.04
 C2B-O3B
 2.35 with sigma of 0.04
 C2B-O2B
 2.35 with sigma of 0.04
 O4B-O5B
 2.25 with sigma of 0.04
 C11B-O5B
 2.35 with sigma of 0.04
 C11B-O4B
 2.35 with sigma of 0.04
 C18-C20
 2.48 with sigma of 0.04
 C19-C17
 2.48 with sigma of 0.04
 C18-C16
 2.48 with sigma of 0.04
 C17-C21
 2.48 with sigma of 0.04
 C16-C20
 2.48 with sigma of 0.04
 C21-C19
 2.48 with sigma of 0.04
 O7-O6
 2.35 with sigma of 0.04
 O6-C16
 2.35 with sigma of 0.04
 O7-C16
 2.45 with sigma of 0.04
 C16-O6
 2.45 with sigma of 0.04
 O7A-O6A
 2.35 with sigma of 0.04
 O6A-C16A
 2.45 with sigma of 0.04
 O7A-C16A
 2.45 with sigma of 0.04
 C1B-C3B
 2.4 with sigma of 0.04
 C3-C1
 2.4 with sigma of 0.04
 C1-C7
 2.4 with sigma of 0.04
 C1A-C3A
 2.4 with sigma of 0.04
 C1A-C7A
 2.4 with sigma of 0.04
 C1B-C7B
 2.4 with sigma of 0.04
 C15-C17
 2.5 with sigma of 0.04
 C15-C21
 2.5 with sigma of 0.04
 C15A-C21A
 2.5 with sigma of 0.04
 C15A-C17A
 2.5 with sigma of 0.04
 O8-O9
 2.25 with sigma of 0.04
 O8-C25
 2.4 with sigma of 0.04
 C25-O9
 2.4 with sigma of 0.04
 C28-C24
 2.45 with sigma of 0.04
 C28-C26
 2.45 with sigma of 0.04
 O8A-O9A
 2.25 with sigma of 0.04
 O8A-C25A
 2.35 with sigma of 0.04
 O9A-C25A
 2.35 with sigma of 0.04
 C28A-C26A
 2.45 with sigma of 0.04
 C28A-C24A
 2.45 with sigma of 0.04
3. Restrained planarity
 C7, C6, C4, C3
 with sigma of 0.01
 C2, C1, O3, O2
 with sigma of 0.01
 C2A, C1A, O3A, O2A
 with sigma of 0.01
 C11A, C14A, O4A, O5A
 with sigma of 0.01
 C11, C14, O5, O4
 with sigma of 0.01
 O3B, C1B, O2B, C2B
 with sigma of 0.01
 C7A, C6A, C4B, C3B
 with sigma of 0.01
 C4A, C3A, C7B, C6B
 with sigma of 0.01
 C11B, C14B, O5B, O4B
 with sigma of 0.01
 C16, C21, C20, C19
 with sigma of 0.1
 C20, C21, C15, O7
 with sigma of 0.01
 O6, C15, C16, O7
 with sigma of 0.1
 C16A, O6A, C15A, O7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O2B) \\sim
Ueq, Uanis(O3B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C6B) \\sim Ueq,
Uanis(C5B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(O2B)
\\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(O3A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C20) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A)
\\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C16A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(O7A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O5A)
\\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C13A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(O4B) \\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(C14B) \\sim Ueq,
Uanis(C11B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C8B)
\\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C12B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9A) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C28) \\sim
Ueq, Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C24A) \\sim Ueq,
Uanis(C23A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O8A)
\\sim Ueq, Uanis(C28A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.1
5. Others
 1*[Sof(O4)+Sof(O5)+Sof(C14)+Sof(O2)+Sof(O3)+Sof(C1)+Sof(C12)+Sof(H12)+
 Sof(C11)+Sof(C10)+Sof(H10)+Sof(C9)+Sof(H9)+Sof(C8)+Sof(C13)+Sof(H13)+Sof(C2)+
 Sof(C7)+Sof(H7)+Sof(C6)+Sof(H6)+Sof(C5)+Sof(C4)+Sof(H4)+Sof(C3)+Sof(H3)]+1*
 [Sof(C2B)+Sof(C7B)+Sof(H7B)+Sof(C6B)+Sof(H6B)+Sof(C5B)+Sof(C4B)+Sof(H4B)+
 Sof(C3B)+Sof(H3B)+Sof(O2B)+Sof(O3B)+Sof(C1B)+Sof(O4B)+Sof(O5B)+Sof(C14B)+
 Sof(C11B)+Sof(C10B)+Sof(H10B)+Sof(C9B)+Sof(H9B)+Sof(C8B)+Sof(C13B)+Sof(H13B)+
 Sof(C12B)+Sof(H12B)]+1*[Sof(C2A)+Sof(C7A)+Sof(H7A)+Sof(C6A)+Sof(H6A)+Sof(C5A)+
 Sof(C4A)+Sof(H4A)+Sof(C3A)+Sof(H3A)+Sof(O3A)+Sof(C1A)+Sof(O2A)+Sof(O4A)+
 Sof(O5A)+Sof(C14A)+Sof(C8A)+Sof(C13A)+Sof(H13A)+Sof(C12A)+Sof(H12A)+Sof(C11A)+
 Sof(C10A)+Sof(H10A)+Sof(C9A)+Sof(H9A)]=1 with esd of 0.0001
 Sof(O4)=Sof(O5)=Sof(C14)=Sof(O2)=Sof(O3)=Sof(C1)=Sof(C12)=Sof(H12)=Sof(C11)=
 Sof(C10)=Sof(H10)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(C13)=Sof(H13)=Sof(C2)=Sof(C7)=
 Sof(H7)=Sof(C6)=Sof(H6)=Sof(C5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=FVAR(1)
 Sof(C2B)=Sof(C7B)=Sof(H7B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=Sof(C4B)=Sof(H4B)=
 Sof(C3B)=Sof(H3B)=Sof(O2B)=Sof(O3B)=Sof(C1B)=Sof(O4B)=Sof(O5B)=Sof(C14B)=
 Sof(C11B)=Sof(C10B)=Sof(H10B)=Sof(C9B)=Sof(H9B)=Sof(C8B)=Sof(C13B)=Sof(H13B)=
 Sof(C12B)=Sof(H12B)=FVAR(2)
 Sof(C2A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(C4A)=Sof(H4A)=
 Sof(C3A)=Sof(H3A)=Sof(O3A)=Sof(C1A)=Sof(O2A)=Sof(O4A)=Sof(O5A)=Sof(C14A)=
 Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(C10A)=Sof(H10A)=
 Sof(C9A)=Sof(H9A)=FVAR(3)
 Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=
 Sof(C22A)=Sof(C27A)=Sof(H27A)=Sof(O9A)=Sof(O8A)=Sof(C28A)=Sof(C20A)=Sof(H20A)=
 Sof(C19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(C21A)=
 Sof(H21A)=Sof(O6A)=Sof(C15A)=Sof(O7A)=0.5*(1-FVAR(5))
 Sof(O9)=Sof(O8)=Sof(C28)=Sof(O6)=Sof(C25)=Sof(C24)=Sof(H24)=Sof(C23)=Sof(H23)=
 Sof(C22)=Sof(C27)=Sof(H27)=Sof(C26)=Sof(H26)=Sof(C15)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(H21)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(O7)=0.5*FVAR(5)
 Fixed X: C25(-0.012951) C24(-0.04562) C23(-0.134609) C22(-0.17398) C27(-
 0.13651) C26(-0.053091) C15(0.49123) C15A(0.490769)
 Fixed Y: C25(0.84989) C24(0.90119) C23(0.90358) C22(0.84427) C27(0.790609)
 C26(0.79217) C15(0.83928) C15A(0.836569)
 Fixed Z: O9(0.504) O8(0.504) C28(0.504) C25(0.504) C24(0.504) C23(0.504)
 C22(0.504) C27(0.504) C26(0.504) C15(0.504) C15A(0.502)
6.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C27(H27), C26(H26), C12(H12), C10(H10), C9(H9), C13(H13),
 C7(H7), C6(H6), C4(H4), C3(H3), C20(H20), C21(H21), C17(H17), C18(H18),
 C26A(H26A), C24A(H24A), C23A(H23A), C27A(H27A), C7A(H7A), C6A(H6A), C4A(H4A),
 C3A(H3A), C7B(H7B), C6B(H6B), C4B(H4B), C3B(H3B), C13A(H13A), C12A(H12A),
 C10A(H10A), C9A(H9A), C10B(H10B), C9B(H9B), C13B(H13B), C12B(H12B), C20A(H20A),
  C18A(H18A), C17A(H17A), C21A(H21A)
6.b Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C2(C7,C6,C5,C4,C3), C20(C21,C16,C17,C18,C19),
 C26A(C25A,C24A,C23A,C22A,C27A), C2A(C7A,C6A,C5A,C4A,C3A), C2B(C7B,C6B,C5B,C4B,
 C3B), C8A(C13A,C12A,C11A,C10A,C9A), C11B(C10B,C9B,C8B,C13B,C12B), C20A(C19A,
 C18A,C17A,C16A,C21A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22326(5) 0.91220(4) 0.5000 0.0615(4) Uani 1 2 d S TU P . .
Co2 Co 0.21578(6) 0.76598(5) 0.5000 0.0705(4) Uani 1 2 d S TU P . .
Co3 Co 0.35125(5) 0.83503(4) 0.44022(3) 0.0720(4) Uani 1 1 d . U . . .
O1 O 0.2832(3) 0.83842(18) 0.5000 0.0573(12) Uani 1 2 d S TU P A .
O4 O 0.2687(13) 0.4561(10) 0.0648(7) 0.060(4) Uani 0.358(3) 1 d D U . A 1
O9 O 0.1118(10) 0.8956(11) 0.5040 0.078(7) Uani 0.282(8) 1 d D U . A 1
O5 O 0.1665(15) 0.4073(11) 0.1019(10) 0.062(5) Uani 0.358(3) 1 d D U . A 1
O8 O 0.1071(11) 0.7947(9) 0.5040 0.073(6) Uani 0.282(8) 1 d D U . A 1
C14 C 0.2187(11) 0.4488(8) 0.0997(7) 0.074(5) Uani 0.358(3) 1 d D U . A 1
O2 O 0.2168(17) 0.7146(14) 0.4368(10) 0.097(7) Uani 0.358(3) 1 d D U . A 1
O3 O 0.2822(12) 0.7848(8) 0.3919(7) 0.107(5) Uani 0.358(3) 1 d D U . A 1
C28 C 0.0731(8) 0.8459(10) 0.5040 0.083(7) Uani 0.282(8) 1 d D U . A 1
O6 O 0.4627(19) 0.8438(15) 0.4586(7) 0.120(10) Uani 0.282(8) 1 d D U . A 1
C25 C -0.0130 0.8499 0.5040 0.097(6) Uani 0.282(8) 1 d D U . A 1
C24 C -0.0456 0.9012 0.5040 0.127(8) Uani 0.282(8) 1 d D U . A 1
H24 H -0.0163 0.9369 0.5040 0.153 Uiso 0.282(8) 1 calc R . . A 1
C23 C -0.1346 0.9036 0.5040 0.111(7) Uani 0.282(8) 1 d . U . A 1
H23 H -0.1620 0.9403 0.5040 0.133 Uiso 0.282(8) 1 calc R . . A 1
C22 C -0.1740 0.8443 0.5040 0.112(7) Uani 0.282(8) 1 d . U . A 1
C27 C -0.1365 0.7906 0.5040 0.131(8) Uani 0.282(8) 1 d . U . A 1
H27 H -0.1636 0.7538 0.5040 0.158 Uiso 0.282(8) 1 calc R . . A 1
C26 C -0.0531 0.7922 0.5040 0.123(8) Uani 0.282(8) 1 d D U . A 1
H26 H -0.0248 0.7559 0.5040 0.148 Uiso 0.282(8) 1 calc R . . A 1
C1 C 0.2522(9) 0.7331(9) 0.3963(8) 0.109(6) Uani 0.358(3) 1 d D U . A 1
C12 C 0.2047(10) 0.4726(6) 0.1892(7) 0.091(5) Uani 0.358(3) 1 d . U . A 1
H12 H 0.1874 0.4328 0.1939 0.109 Uiso 0.358(3) 1 calc R . . A 1
C11 C 0.2235(10) 0.4933(7) 0.1407(6) 0.085(6) Uani 0.358(3) 1 d DG U . A 1
C10 C 0.2494(11) 0.5530(8) 0.1338(5) 0.094(5) Uani 0.358(3) 1 d G U . A 1
H10 H 0.2620 0.5668 0.1013 0.113 Uiso 0.358(3) 1 calc R . . A 1
C9 C 0.2566(12) 0.5918(6) 0.1754(7) 0.102(6) Uani 0.358(3) 1 d G U . A 1
H9 H 0.2739 0.6317 0.1707 0.122 Uiso 0.358(3) 1 calc R . . A 1
C8 C 0.2378(12) 0.5711(8) 0.2239(6) 0.107(6) Uani 0.358(3) 1 d DG U . A 1
C13 C 0.2118(11) 0.5115(8) 0.2308(5) 0.092(5) Uani 0.358(3) 1 d G U . A 1
H13 H 0.1993 0.4977 0.2633 0.110 Uiso 0.358(3) 1 calc R . . A 1
C2 C 0.2564(10) 0.6900(9) 0.3536(7) 0.122(6) Uani 0.358(3) 1 d D U . A 1
C7 C 0.1858(10) 0.6627(10) 0.3410(7) 0.123(7) Uani 0.358(3) 1 d DG U . A 1
H7 H 0.1417 0.6699 0.3608 0.147 Uiso 0.358(3) 1 calc R . . A 1
C6 C 0.1809(11) 0.6246(10) 0.2987(8) 0.120(7) Uani 0.358(3) 1 d G U . A 1
H6 H 0.1336 0.6064 0.2902 0.144 Uiso 0.358(3) 1 calc R . . A 1
C5 C 0.2467(13) 0.6139(9) 0.2691(7) 0.115(6) Uani 0.358(3) 1 d DG U . A 1
C4 C 0.3174(11) 0.6411(10) 0.2817(7) 0.121(7) Uani 0.358(3) 1 d G U . A 1
H4 H 0.3615 0.6339 0.2619 0.145 Uiso 0.358(3) 1 calc R . . A 1
C3 C 0.3223(9) 0.6792(9) 0.3240(7) 0.108(6) Uani 0.358(3) 1 d DG U . A 1
H3 H 0.3695 0.6974 0.3324 0.130 Uiso 0.358(3) 1 calc R . . A 1
C15 C 0.4912 0.8393 0.5040 0.128(7) Uani 0.282(8) 1 d D U . A 1
C20 C 0.7016(9) 0.8488(11) 0.4638(6) 0.098(7) Uani 0.282(8) 1 d D U . A 1
H20 H 0.7299 0.8559 0.4342 0.118 Uiso 0.282(8) 1 calc R . . A 1
C21 C 0.6205(9) 0.8480(8) 0.4624(6) 0.092(7) Uani 0.282(8) 1 d DG U . A 1
H21 H 0.5945 0.8546 0.4317 0.110 Uiso 0.282(8) 1 calc R . . A 1
C16 C 0.5782(5) 0.8375(6) 0.5067(7) 0.119(7) Uani 0.282(8) 1 d DG U . A 1
C17 C 0.6171(8) 0.8277(10) 0.5525(7) 0.082(6) Uani 0.282(8) 1 d DG U . A 1
H17 H 0.5888 0.8206 0.5821 0.098 Uiso 0.282(8) 1 calc R . . A 1
C18 C 0.6982(9) 0.8285(9) 0.5539(7) 0.084(6) Uani 0.282(8) 1 d DG U . A 1
H18 H 0.7242 0.8220 0.5846 0.101 Uiso 0.282(8) 1 calc R . . A 1
C19 C 0.7405(5) 0.8391(8) 0.5096(8) 0.098(7) Uani 0.282(8) 1 d DG U . A 1
C26A C -0.0498(8) 0.8038(8) 0.5295(10) 0.088(7) Uani 0.218(8) 1 d D U . A 2
H26A H -0.0212 0.7706 0.5413 0.106 Uiso 0.218(8) 1 calc R . . A 2
C25A C -0.0115(6) 0.8542(9) 0.5091(11) 0.100(8) Uani 0.218(8) 1 d DG U . A 2
C24A C -0.0542(8) 0.9039(7) 0.4915(12) 0.075(7) Uani 0.218(8) 1 d DG U . A 2
H24A H -0.0286 0.9375 0.4778 0.090 Uiso 0.218(8) 1 calc R . . A 2
C23A C -0.1353(8) 0.9032(8) 0.4943(13) 0.110(9) Uani 0.218(8) 1 d G U . A 2
H23A H -0.1638 0.9365 0.4826 0.132 Uiso 0.218(8) 1 calc R . . A 2
C22A C -0.1736(6) 0.8529(10) 0.5148(13) 0.100(8) Uani 0.218(8) 1 d G U . A 2
C27A C -0.1308(8) 0.8032(9) 0.5324(10) 0.096(7) Uani 0.218(8) 1 d G U . A 2
H27A H -0.1565 0.7695 0.5461 0.115 Uiso 0.218(8) 1 calc R . . A 2
C2A C 0.2721(12) 0.6841(8) 0.3584(6) 0.115(6) Uani 0.353(3) 1 d D U . A 2
C7A C 0.2280(12) 0.6312(8) 0.3635(6) 0.118(7) Uani 0.353(3) 1 d DG U . A 2
H7A H 0.2053 0.6216 0.3947 0.141 Uiso 0.353(3) 1 calc R . . A 2
C6A C 0.2178(13) 0.5926(8) 0.3220(7) 0.114(7) Uani 0.353(3) 1 d G U . A 2
H6A H 0.1883 0.5571 0.3253 0.137 Uiso 0.353(3) 1 calc R . . A 2
C5A C 0.2518(13) 0.6069(8) 0.2754(6) 0.110(6) Uani 0.353(3) 1 d DG U . A 2
C4A C 0.2959(13) 0.6599(8) 0.2703(5) 0.101(6) Uani 0.353(3) 1 d G U . A 2
H4A H 0.3186 0.6695 0.2392 0.122 Uiso 0.353(3) 1 calc R . . A 2
C3A C 0.3060(13) 0.6985(8) 0.3119(6) 0.103(7) Uani 0.353(3) 1 d DG U . A 2
H3A H 0.3355 0.7339 0.3085 0.124 Uiso 0.353(3) 1 calc R . . A 2
C2B C 0.2386(13) 0.7009(9) 0.3489(7) 0.122(7) Uani 0.289(3) 1 d D U . A 3
C7B C 0.1972(14) 0.6467(10) 0.3546(6) 0.103(7) Uani 0.289(3) 1 d DG U . A 3
H7B H 0.1764 0.6363 0.3861 0.124 Uiso 0.289(3) 1 calc R . . A 3
C6B C 0.1870(15) 0.6080(10) 0.3131(7) 0.099(7) Uani 0.289(3) 1 d G U . A 3
H6B H 0.1593 0.5717 0.3169 0.118 Uiso 0.289(3) 1 calc R . . A 3
C5B C 0.2181(14) 0.6236(9) 0.2660(6) 0.114(7) Uani 0.289(3) 1 d DG U . A 3
C4B C 0.2594(15) 0.6778(10) 0.2603(6) 0.117(7) Uani 0.289(3) 1 d G U . A 3
H4B H 0.2802 0.6882 0.2287 0.141 Uiso 0.289(3) 1 calc R . . A 3
C3B C 0.2697(15) 0.7165(9) 0.3017(7) 0.117(7) Uani 0.289(3) 1 d DG U . A 3
H3B H 0.2973 0.7527 0.2979 0.141 Uiso 0.289(3) 1 calc R . . A 3
O2B O 0.2071(13) 0.7521(11) 0.4225(8) 0.117(6) Uani 0.289(3) 1 d D U . A 3
O3B O 0.3206(17) 0.7745(15) 0.3879(13) 0.100(8) Uani 0.289(3) 1 d D U . A 3
C1B C 0.2576(14) 0.7448(9) 0.3878(8) 0.115(7) Uani 0.289(3) 1 d D U . A 3
O3A O 0.3331(9) 0.7633(8) 0.4013(7) 0.082(5) Uani 0.353(3) 1 d D U . A 2
C1A C 0.2787(10) 0.7245(7) 0.4027(6) 0.084(5) Uani 0.353(3) 1 d D U . A 2
O2A O 0.2314(19) 0.7202(14) 0.4408(10) 0.101(7) Uani 0.353(3) 1 d D U . A 2
O9A O 0.108(2) 0.9060(16) 0.5091(19) 0.086(10) Uani 0.218(8) 1 d D U . A 2
O8A O 0.1111(18) 0.8064(13) 0.5210(14) 0.092(10) Uani 0.218(8) 1 d D U . A 2
C28A C 0.0736(10) 0.8546(14) 0.508(3) 0.085(8) Uani 0.218(8) 1 d D U . A 2
O7 O 0.4610(9) 0.8312(8) 0.5502(5) 0.061(4) Uani 0.282(8) 1 d D U . A 1
O4A O 0.2494(19) 0.4661(18) 0.0591(10) 0.081(7) Uani 0.353(3) 1 d D U . A 2
O5A O 0.1926(11) 0.3957(8) 0.1081(8) 0.092(5) Uani 0.353(3) 1 d D U . A 2
C14A C 0.2239(9) 0.4482(9) 0.1013(8) 0.078(5) Uani 0.353(3) 1 d D U . A 2
C8A C 0.2435(11) 0.5649(8) 0.2296(5) 0.102(6) Uani 0.353(3) 1 d D U . A 2
C13A C 0.1854(10) 0.5206(9) 0.2287(6) 0.090(5) Uani 0.353(3) 1 d G U . A 2
H13A H 0.1514 0.5167 0.2561 0.108 Uiso 0.353(3) 1 calc R . . A 2
C12A C 0.1782(9) 0.4820(7) 0.1869(7) 0.088(5) Uani 0.353(3) 1 d G U . A 2
H12A H 0.1393 0.4524 0.1863 0.106 Uiso 0.353(3) 1 calc R . . A 2
C11A C 0.2290(11) 0.4878(7) 0.1459(6) 0.086(5) Uani 0.353(3) 1 d DG U . A 2
C10A C 0.2872(10) 0.5321(8) 0.1468(5) 0.084(5) Uani 0.353(3) 1 d G U . A 2
H10A H 0.3212 0.5360 0.1194 0.100 Uiso 0.353(3) 1 calc R . . A 2
C9A C 0.2944(9) 0.5707(7) 0.1886(6) 0.094(5) Uani 0.353(3) 1 d G U . A 2
H9A H 0.3333 0.6003 0.1892 0.112 Uiso 0.353(3) 1 calc R . . A 2
O4B O 0.261(2) 0.4702(19) 0.0565(12) 0.067(7) Uani 0.289(3) 1 d D U . A 3
O5B O 0.165(2) 0.4181(13) 0.0945(13) 0.076(7) Uani 0.289(3) 1 d D U . A 3
C14B C 0.2145(15) 0.4614(9) 0.0930(8) 0.067(5) Uani 0.289(3) 1 d D U . A 3
C11B C 0.2158(12) 0.5025(9) 0.1369(6) 0.077(6) Uani 0.289(3) 1 d D U . A 3
C10B C 0.2744(11) 0.5461(10) 0.1409(7) 0.082(6) Uani 0.289(3) 1 d G U . A 3
H10B H 0.3132 0.5484 0.1162 0.099 Uiso 0.289(3) 1 calc R . . A 3
C9B C 0.2750(11) 0.5865(9) 0.1818(9) 0.091(7) Uani 0.289(3) 1 d G U . A 3
H9B H 0.3143 0.6157 0.1845 0.109 Uiso 0.289(3) 1 calc R . . A 3
C8B C 0.2170(13) 0.5831(8) 0.2187(7) 0.102(6) Uani 0.289(3) 1 d DG U . A 3
C13B C 0.1583(11) 0.5395(9) 0.2147(6) 0.094(6) Uani 0.289(3) 1 d G U . A 3
H13B H 0.1195 0.5373 0.2394 0.113 Uiso 0.289(3) 1 calc R . . A 3
C12B C 0.1577(10) 0.4992(8) 0.1738(7) 0.094(6) Uani 0.289(3) 1 d G U . A 3
H12B H 0.1185 0.4700 0.1711 0.112 Uiso 0.289(3) 1 calc R . . A 3
C20A C 0.7007(10) 0.8112(10) 0.5412(9) 0.084(7) Uani 0.218(8) 1 d . U . A 2
H20A H 0.7292 0.7869 0.5635 0.101 Uiso 0.218(8) 1 calc R . . A 2
C19A C 0.7388(7) 0.8525(11) 0.5096(9) 0.100(8) Uani 0.218(8) 1 d G U . A 2
C18A C 0.6961(9) 0.8888(10) 0.4763(8) 0.090(7) Uani 0.218(8) 1 d G U . A 2
H18A H 0.7216 0.9164 0.4551 0.107 Uiso 0.218(8) 1 calc R . . A 2
C17A C 0.6152(8) 0.8839(10) 0.4746(8) 0.077(6) Uani 0.218(8) 1 d DG U . A 2
H17A H 0.5867 0.9082 0.4523 0.092 Uiso 0.218(8) 1 calc R . . A 2
C16A C 0.5771(7) 0.8427(10) 0.5063(9) 0.121(8) Uani 0.218(8) 1 d DG U . A 2
C21A C 0.6198(10) 0.8063(10) 0.5396(9) 0.096(8) Uani 0.218(8) 1 d DG U . A 2
H21A H 0.5943 0.7788 0.5608 0.115 Uiso 0.218(8) 1 calc R . . A 2
O6A O 0.4493(13) 0.8706(12) 0.4742(10) 0.114(7) Uani 0.218(8) 1 d D U . A 2
C15A C 0.4908 0.8366 0.5020 0.127(8) Uani 0.437(15) 2 d D U . A 2
O7A O 0.4534(16) 0.8027(15) 0.5331(12) 0.139(9) Uani 0.218(8) 1 d D U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.914(4) . ?
Co1 O4 1.958(19) 8_666 ?
Co1 O4 1.958(19) 3 ?
Co1 O9 1.947(15) 6_556 ?
Co1 O9 1.947(15) . ?
Co1 O9A 2.00(3) 6_556 ?
Co1 O9A 2.00(3) . ?
Co1 O4A 2.00(3) 3 ?
Co1 O4A 2.00(3) 8_666 ?
Co1 O4B 1.97(3) 8_666 ?
Co1 O4B 1.97(3) 3 ?
Co2 O1 1.962(4) . ?
Co2 O8 1.968(18) . ?
Co2 O8 1.968(18) 6_556 ?
Co2 O2 2.01(3) . ?
Co2 O2 2.01(3) 6_556 ?
Co2 O2A 1.87(3) . ?
Co2 O2A 1.87(3) 6_556 ?
Co2 O8A 2.07(3) 6_556 ?
Co2 O8A 2.07(3) . ?
Co3 O1 1.956(3) . ?
Co3 O5 1.95(2) 3 ?
Co3 O3 2.054(16) . ?
Co3 O6 1.98(3) . ?
Co3 O3B 1.98(3) . ?
Co3 O3A 1.899(18) . ?
Co3 O7 1.899(15) 6_556 ?
Co3 O5A 1.984(18) 3 ?
Co3 O5B 2.05(3) 3 ?
Co3 O6A 2.06(3) . ?
Co3 O7A 2.01(3) 6_556 ?
O1 Co3 1.956(3) 6_556 ?
O4 Co1 1.958(19) 3_545 ?
O4 C14 1.264(16) . ?
O9 C28 1.272(15) . ?
O5 Co3 1.95(2) 3_545 ?
O5 C14 1.276(16) . ?
O8 C28 1.264(16) . ?
C14 C11 1.454(16) . ?
O2 C1 1.289(17) . ?
O3 C1 1.248(16) . ?
C28 O9 1.290(15) 6_556 ?
C28 O8 1.281(15) 6_556 ?
C28 C25 1.476(14) . ?
O6 C15 1.292(13) . ?
O6 O7 0.36(4) 6_556 ?
C25 C28 1.491(14) 6_556 ?
C25 C24 1.25400(3) . ?
C25 C26 1.43762(3) . ?
C24 C23 1.52520(4) . ?
C23 C22 1.462798(8) . ?
C22 C23 1.477793(8) 6_556 ?
C22 C27 1.33940(3) . ?
C22 C19 1.48(2) 1_455 ?
C27 C26 1.42900(3) . ?
C1 C2 1.467(13) . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C8 C5 1.518(17) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C15 O6 1.101(13) 6_556 ?
C15 C16 1.493(9) . ?
C15 C16 1.517(9) 6_556 ?
C15 O7 1.524(11) 6_556 ?
C15 O7 1.331(11) . ?
C20 C21 1.3900 . ?
C20 C19 1.3900 . ?
C21 C16 1.3900 . ?
C16 C21 1.11(2) 6_556 ?
C16 C17 1.3900 . ?
C16 C17 1.70(3) 6_556 ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C22 1.513(10) 6_656 ?
C19 C22 1.477(9) 1_655 ?
C19 C20 0.99(3) 6_556 ?
C26A C25A 1.3900 . ?
C26A C27A 1.3900 . ?
C25A C26A 1.63(3) 6_556 ?
C25A C24A 1.3112 6_556 ?
C25A C24A 1.3900 . ?
C25A C28A 1.459(16) . ?
C24A C23A 1.3900 . ?
C23A C22A 1.3900 . ?
C22A C23A 1.304(13) 6_556 ?
C22A C27A 1.3900 . ?
C22A C27A 1.80(4) 6_556 ?
C2A C7A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C1A 1.464(14) . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C5A C4A 1.3900 . ?
C5A C8A 1.521(16) . ?
C4A C3A 1.3900 . ?
C2B C7B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B C1B 1.440(16) . ?
C7B C6B 1.3900 . ?
C6B C5B 1.3900 . ?
C5B C4B 1.3900 . ?
C5B C8B 1.523(19) . ?
C4B C3B 1.3900 . ?
O2B C1B 1.266(18) . ?
O3B C1B 1.260(18) . ?
O3A C1A 1.262(16) . ?
C1A O2A 1.290(16) . ?
O9A C28A 1.268(18) . ?
O8A C28A 1.280(18) . ?
C28A C25A 1.53(3) 6_556 ?
C28A O9A 1.35(3) 6_556 ?
C28A O8A 1.46(5) 6_556 ?
O7 Co3 1.899(15) 6_556 ?
O7 C15 1.524(11) 6_556 ?
O4A Co1 2.00(3) 3_545 ?
O4A C14A 1.254(17) . ?
O5A Co3 1.984(18) 3_545 ?
O5A C14A 1.281(17) . ?
C14A C11A 1.459(16) . ?
C8A C13A 1.3900 . ?
C8A C9A 1.3900 . ?
C13A C12A 1.3900 . ?
C12A C11A 1.3900 . ?
C11A C10A 1.3900 . ?
C10A C9A 1.3900 . ?
O4B Co1 1.97(3) 3_545 ?
O4B C14B 1.264(17) . ?
O5B Co3 2.05(3) 3_545 ?
O5B C14B 1.270(17) . ?
C14B C11B 1.462(17) . ?
C11B C10B 1.3900 . ?
C11B C12B 1.3900 . ?
C10B C9B 1.3900 . ?
C9B C8B 1.3900 . ?
C8B C13B 1.3900 . ?
C13B C12B 1.3900 . ?
C20A C19A 1.3900 . ?
C20A C21A 1.3900 . ?
C19A C22A 1.63(12) 6_656 ?
C19A C22A 1.51(3) 1_655 ?
C19A C20A 1.74(4) 6_556 ?
C19A C18A 1.3900 . ?
C18A C17A 1.3900 . ?
C17A C18A 1.90(3) 6_556 ?
C17A C16A 1.3900 . ?
C17A C21A 1.740(10) 6_556 ?
C16A C17A 1.222(17) 6_556 ?
C16A C21A 1.3900 . ?
C16A C21A 1.62(4) 6_556 ?
C16A C15A 1.489(11) . ?
O6A C15A 1.261(15) . ?
O6A O7A 1.50(5) 6_556 ?
C15A C16A 1.500(11) 6_556 ?
C15A O6A 1.204(15) 6_556 ?
C15A O7A 1.275(16) . ?
C15A O7A 1.345(16) 6_556 ?
O7A Co3 2.01(3) 6_556 ?

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 O4 112.1(7) . 8_666 ?
O1 Co1 O4 112.1(7) . 3 ?
O1 Co1 O9 111.6(8) . 6_556 ?
O1 Co1 O9 111.6(8) . . ?
O1 Co1 O9A 118.3(10) . 6_556 ?
O1 Co1 O9A 118.3(10) . . ?
O1 Co1 O4A 111.8(9) . 8_666 ?
O1 Co1 O4A 111.8(9) . 3 ?
O1 Co1 O4B 118.1(10) . 3 ?
O1 Co1 O4B 118.1(10) . 8_666 ?
O4 Co1 O4 120.6(13) 8_666 3 ?
O9 Co1 O4 102.0(8) 6_556 8_666 ?
O9 Co1 O4 102.0(8) . 3 ?
O9 Co1 O4 96.6(7) . 8_666 ?
O9 Co1 O4 96.6(7) 6_556 3 ?
O9 Co1 O9 6.18(5) 6_556 . ?
O9A Co1 O9A 14(3) 6_556 . ?
O9A Co1 O4A 111.4(15) . 3 ?
O9A Co1 O4A 111.4(15) 6_556 8_666 ?
O9A Co1 O4A 100.3(17) 6_556 3 ?
O9A Co1 O4A 100.3(17) . 8_666 ?
O4A Co1 O4A 101(2) 8_666 3 ?
O4B Co1 O4B 98(2) 8_666 3 ?
O1 Co2 O8 107.4(6) . 6_556 ?
O1 Co2 O8 107.4(6) . . ?
O1 Co2 O2 116.6(8) . 6_556 ?
O1 Co2 O2 116.7(8) . . ?
O1 Co2 O8A 99.5(9) . . ?
O1 Co2 O8A 99.5(9) . 6_556 ?
O8 Co2 O8 6.12(6) 6_556 . ?
O8 Co2 O2 98.2(10) 6_556 . ?
O8 Co2 O2 98.2(10) . 6_556 ?
O8 Co2 O2 103.4(9) . . ?
O8 Co2 O2 103.4(9) 6_556 6_556 ?
O2 Co2 O2 111.7(18) . 6_556 ?
O2A Co2 O1 110.4(7) 6_556 . ?
O2A Co2 O1 110.4(7) . . ?
O2A Co2 O2A 113(2) . 6_556 ?
O2A Co2 O8A 97.5(15) . 6_556 ?
O2A Co2 O8A 97.5(15) 6_556 . ?
O2A Co2 O8A 125.0(14) 6_556 6_556 ?
O2A Co2 O8A 125.0(14) . . ?
O8A Co2 O8A 31(2) 6_556 . ?
O1 Co3 O3 99.9(6) . . ?
O1 Co3 O6 112.0(7) . . ?
O1 Co3 O3B 115.1(8) . . ?
O1 Co3 O5A 105.2(6) . 3 ?
O1 Co3 O5B 104.0(9) . 3 ?
O1 Co3 O6A 97.1(8) . . ?
O1 Co3 O7A 104.6(9) . 6_556 ?
O5 Co3 O1 109.3(7) 3 . ?
O5 Co3 O3 89.7(10) 3 . ?
O5 Co3 O6 102.1(12) 3 . ?
O6 Co3 O3 139.3(11) . . ?
O3B Co3 O5B 104.4(15) . 3 ?
O3A Co3 O1 111.5(6) . . ?
O3A Co3 O5A 98.5(8) . 3 ?
O3A Co3 O6A 132.9(9) . . ?
O3A Co3 O7A 92.2(8) . 6_556 ?
O7 Co3 O1 119.0(5) 6_556 . ?
O7 Co3 O5 105.3(10) 6_556 3 ?
O7 Co3 O3 128.9(8) 6_556 . ?
O7 Co3 O6 10.5(13) 6_556 . ?
O5A Co3 O6A 109.5(8) 3 . ?
O5A Co3 O7A 141.9(13) 3 6_556 ?
O7A Co3 O6A 43.3(11) 6_556 . ?
Co1 O1 Co2 111.4(2) . . ?
Co1 O1 Co3 110.60(14) . 6_556 ?
Co1 O1 Co3 110.60(14) . . ?
Co3 O1 Co2 108.67(14) . . ?
Co3 O1 Co2 108.67(14) 6_556 . ?
Co3 O1 Co3 106.7(2) . 6_556 ?
C14 O4 Co1 128.0(16) . 3_545 ?
C28 O9 Co1 132.1(16) . . ?
C14 O5 Co3 131.3(19) . 3_545 ?
C28 O8 Co2 136.0(14) . . ?
O4 C14 O5 126.6(19) . . ?
O4 C14 C11 114.4(17) . . ?
O5 C14 C11 118.9(18) . . ?
C1 O2 Co2 120.6(19) . . ?
C1 O3 Co3 131.7(13) . . ?
O9 C28 O9 9.37(11) . 6_556 ?
O9 C28 O8 120.7(16) . 6_556 ?
O9 C28 C25 117.6(14) 6_556 . ?
O9 C28 C25 118.0(15) . . ?
O8 C28 O9 118.5(15) 6_556 6_556 ?
O8 C28 O9 120.7(16) . 6_556 ?
O8 C28 O9 121.2(16) . . ?
O8 C28 O8 9.44(12) . 6_556 ?
O8 C28 C25 120.3(15) 6_556 . ?
O8 C28 C25 120.8(16) . . ?
C15 O6 Co3 126(2) . . ?
O7 O6 Co3 72(6) 6_556 . ?
O7 O6 C15 124(6) 6_556 . ?
C28 C25 C28 8.10(8) . 6_556 ?
C24 C25 C28 119.9(9) . . ?
C24 C25 C28 119.5(9) . 6_556 ?
C24 C25 C26 124.950(2) . . ?
C24 C25 C26 124.531(1) . 6_556 ?
C26 C25 C28 114.9(9) . 6_556 ?
C26 C25 C28 115.2(9) . . ?
C26 C25 C28 113.4(8) 6_556 6_556 ?
C26 C25 C28 114.9(9) 6_556 . ?
C26 C25 C26 8.3 . 6_556 ?
C25 C24 C23 118.457(2) . . ?
C22 C23 C24 115.488(1) . . ?
C23 C22 C23 8.2 . 6_556 ?
C23 C22 C19 122(5) . 1_455 ?
C27 C22 C23 123.501(1) . 6_556 ?
C27 C22 C23 121.551(1) 6_556 6_556 ?
C27 C22 C23 123.426(1) 6_556 . ?
C27 C22 C23 123.890(1) . . ?
C27 C22 C27 8.9 . 6_556 ?
C27 C22 C19 115(5) 6_556 1_455 ?
C27 C22 C19 114(5) . 1_455 ?
C19 C22 C23 122(5) 1_455 6_556 ?
C22 C27 C26 117.288(1) . . ?
C27 C26 C25 119.927(1) . . ?
O2 C1 C2 116.8(17) . . ?
O3 C1 O2 123.8(19) . . ?
O3 C1 C2 119.4(18) . . ?
C11 C12 C13 120.0 . . ?
C12 C11 C14 116.5(13) . . ?
C12 C11 C10 120.0 . . ?
C10 C11 C14 123.4(13) . . ?
C9 C10 C11 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C5 119.4(14) . . ?
C13 C8 C5 120.6(14) . . ?
C8 C13 C12 120.0 . . ?
C7 C2 C1 114.5(9) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 C1 125.2(9) . . ?
C2 C7 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C5 C8 117.3(15) . . ?
C6 C5 C4 120.0 . . ?
C4 C5 C8 122.6(15) . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
O6 C15 O6 130(3) 6_556 . ?
O6 C15 C16 115.1(16) . . ?
O6 C15 C16 127.1(18) 6_556 6_556 ?
O6 C15 C16 114(2) 6_556 . ?
O6 C15 C16 101.7(19) . 6_556 ?
O6 C15 O7 13(2) 6_556 . ?
O6 C15 O7 133.8(15) 6_556 6_556 ?
O6 C15 O7 11(2) . 6_556 ?
O6 C15 O7 134.7(12) . . ?
C16 C15 C16 13.4(15) . 6_556 ?
C16 C15 O7 99.1(9) 6_556 6_556 ?
C16 C15 O7 112.3(11) . 6_556 ?
O7 C15 C16 123.2(12) . 6_556 ?
O7 C15 C16 110.0(10) . . ?
O7 C15 O7 134.7(14) . 6_556 ?
C21 C20 C19 120.0 . . ?
C20 C21 C16 120.0 . . ?
C15 C16 C17 110.5(16) . 6_556 ?
C21 C16 C15 118.4(12) . . ?
C21 C16 C15 133(2) 6_556 . ?
C21 C16 C21 103.7(11) 6_556 . ?
C21 C16 C17 115.9(6) 6_556 6_556 ?
C21 C16 C17 18.90(9) . 6_556 ?
C21 C16 C17 24.4(8) 6_556 . ?
C21 C16 C17 120.0 . . ?
C17 C16 C15 121.5(12) . . ?
C17 C16 C17 125.6(5) . 6_556 ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C22 C19 C22 7.94(6) 1_655 6_656 ?
C20 C19 C22 143.4(17) 6_556 6_656 ?
C20 C19 C22 112.1(13) . 1_655 ?
C20 C19 C22 104.4(13) . 6_656 ?
C20 C19 C22 136.2(18) 6_556 1_655 ?
C20 C19 C20 104.8(12) 6_556 . ?
C20 C19 C18 25.0(15) 6_556 . ?
C18 C19 C22 127.8(13) . 1_655 ?
C18 C19 C22 135.6(12) . 6_656 ?
C18 C19 C20 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C26A C25A C26A 61.0(17) . 6_556 ?
C26A C25A C28A 118.9(14) . . ?
C24A C25A C26A 109(2) 6_556 6_556 ?
C24A C25A C26A 113.5(11) 6_556 . ?
C24A C25A C26A 120.0 . . ?
C24A C25A C26A 96.3(16) . 6_556 ?
C24A C25A C24A 19(3) 6_556 . ?
C24A C25A C28A 123.5(15) 6_556 . ?
C24A C25A C28A 121.1(14) . . ?
C28A C25A C26A 113(3) . 6_556 ?
C25A C24A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C23A C22A C23A 12(3) 6_556 . ?
C23A C22A C27A 117.2(9) 6_556 . ?
C23A C22A C27A 100(2) 6_556 6_556 ?
C23A C22A C27A 91.2(7) . 6_556 ?
C27A C22A C23A 120.0 . . ?
C27A C22A C27A 62.8(12) . 6_556 ?
C22A C27A C26A 120.0 . . ?
C7A C2A C3A 120.0 . . ?
C7A C2A C1A 118.0(10) . . ?
C3A C2A C1A 122.0(10) . . ?
C6A C7A C2A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C6A C5A C8A 121.3(12) . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 118.7(12) . . ?
C5A C4A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C7B C2B C3B 120.0 . . ?
C7B C2B C1B 127.5(12) . . ?
C3B C2B C1B 112.5(12) . . ?
C6B C7B C2B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C6B C5B C8B 125.3(13) . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C8B 114.5(13) . . ?
C5B C4B C3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C1B O3B Co3 125(2) . . ?
O2B C1B C2B 116.1(18) . . ?
O3B C1B C2B 123(2) . . ?
O3B C1B O2B 121(2) . . ?
C1A O3A Co3 131.4(14) . . ?
O3A C1A C2A 116.0(15) . . ?
O3A C1A O2A 122.5(18) . . ?
O2A C1A C2A 121.5(18) . . ?
C1A O2A Co2 134(2) . . ?
C28A O9A Co1 121(3) . . ?
C28A O8A Co2 136(3) . . ?
C25A C28A C25A 18(2) . 6_556 ?
O9A C28A C25A 118(2) . . ?
O9A C28A C25A 109(3) 6_556 6_556 ?
O9A C28A C25A 117(2) . 6_556 ?
O9A C28A C25A 116(2) 6_556 . ?
O9A C28A O9A 21(4) . 6_556 ?
O9A C28A O8A 120(3) . . ?
O9A C28A O8A 104(4) 6_556 6_556 ?
O9A C28A O8A 117(3) . 6_556 ?
O8A C28A C25A 105(4) 6_556 6_556 ?
O8A C28A C25A 119(2) . . ?
O8A C28A C25A 116(3) 6_556 . ?
O8A C28A C25A 123(2) . 6_556 ?
O8A C28A O9A 124(2) . 6_556 ?
O8A C28A O8A 47(3) . 6_556 ?
C15 O7 Co3 120.0(12) . 6_556 ?
C15 O7 Co3 117.0(11) 6_556 6_556 ?
C15 O7 C15 3.25(10) . 6_556 ?
C14A O4A Co1 126(2) . 3_545 ?
C14A O5A Co3 132.1(15) . 3_545 ?
O4A C14A O5A 123(2) . . ?
O4A C14A C11A 120(2) . . ?
O5A C14A C11A 116.5(18) . . ?
C13A C8A C5A 120.1(13) . . ?
C13A C8A C9A 120.0 . . ?
C9A C8A C5A 119.9(13) . . ?
C8A C13A C12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C12A C11A C14A 122.0(13) . . ?
C10A C11A C14A 118.0(13) . . ?
C10A C11A C12A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C14B O4B Co1 124(3) . 3_545 ?
C14B O5B Co3 138(2) . 3_545 ?
O4B C14B O5B 124(2) . . ?
O4B C14B C11B 120(2) . . ?
O5B C14B C11B 116(2) . . ?
C10B C11B C14B 119.6(16) . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B C14B 120.4(16) . . ?
C11B C10B C9B 120.0 . . ?
C10B C9B C8B 120.0 . . ?
C9B C8B C5B 121.9(15) . . ?
C13B C8B C5B 118.0(15) . . ?
C13B C8B C9B 120.0 . . ?
C8B C13B C12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C22A C19A C22A 28(10) 1_655 6_656 ?
C22A C19A C20A 93(6) 6_656 6_556 ?
C22A C19A C20A 117(10) 1_655 6_556 ?
C20A C19A C22A 132(8) . 6_656 ?
C20A C19A C22A 115(6) . 1_655 ?
C20A C19A C20A 86.8(15) . 6_556 ?
C18A C19A C22A 125(6) . 1_655 ?
C18A C19A C22A 104(10) . 6_656 ?
C18A C19A C20A 67.4(15) . 6_556 ?
C18A C19A C20A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C18A C17A C18A 41.1(10) . 6_556 ?
C18A C17A C21A 92.1 . 6_556 ?
C16A C17A C18A 88.5(8) . 6_556 ?
C16A C17A C18A 120.0 . . ?
C16A C17A C21A 61.0(13) . 6_556 ?
C21A C17A C18A 99.7(10) 6_556 6_556 ?
C17A C16A C17A 60.9(17) 6_556 . ?
C17A C16A C21A 115.2(12) 6_556 6_556 ?
C17A C16A C21A 83.3(11) 6_556 . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C21A 70.2(6) . 6_556 ?
C17A C16A C15A 129(2) 6_556 . ?
C17A C16A C15A 118.7(12) . . ?
C21A C16A C21A 87.1(11) . 6_556 ?
C21A C16A C15A 121.2(12) . . ?
C15A C16A C21A 110(2) . 6_556 ?
C16A C21A C20A 120.0 . . ?
C15A O6A Co3 119.2(17) . . ?
C15A O6A O7A 57.5(16) . 6_556 ?
O7A O6A Co3 66.9(13) 6_556 . ?
C16A C15A C16A 12.7(18) . 6_556 ?
O6A C15A C16A 123.4(14) . . ?
O6A C15A C16A 119.4(16) 6_556 . ?
O6A C15A C16A 114.7(15) . 6_556 ?
O6A C15A C16A 127.0(14) 6_556 6_556 ?
O6A C15A O6A 67(3) 6_556 . ?
O6A C15A O7A 114.6(18) 6_556 6_556 ?
O6A C15A O7A 74(3) 6_556 . ?
O6A C15A O7A 115.6(19) . . ?
O6A C15A O7A 70(2) . 6_556 ?
O7A C15A C16A 125.0(16) 6_556 . ?
O7A C15A C16A 114.7(15) 6_556 6_556 ?
O7A C15A C16A 120.1(15) . . ?
O7A C15A C16A 129.7(17) . 6_556 ?
O7A C15A O7A 83(3) . 6_556 ?
C15A O7A Co3 117.0(19) . 6_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.770 -0.305 -0.694 5729.9 645.4 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.847
_oxdiff_exptl_absorpt_empirical_full_min 0.576
_chemical_properties_physical    Moisture-sensitive
