# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a150210b
_database_code_depnum_ccdc_archive 'CCDC 1845672'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2-beta
(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         '0.25(C96 H104 Co20 N88 O60), 4.65(H2 O), 3(O)'
_chemical_formula_sum            'C24 H41.25 Co5 N22 O22.75'
_chemical_formula_weight         1296.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0069(18)
_cell_length_b                   13.8971(8)
_cell_length_c                   16.1662(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.630(7)
_cell_angle_gamma                90
_cell_volume                     4900.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3801
_cell_measurement_temperature    273.00(10)
_cell_measurement_theta_max      29.3490
_cell_measurement_theta_min      3.7830
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_colour_primary    Purple
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2625
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11762
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.477
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5479
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -59.00   1.0000  169.5050
omega____ theta____ kappa____ phi______ frames
    -      -12.2164 -178.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00    0.00   1.0000  169.5050
omega____ theta____ kappa____ phi______ frames
    -      -12.2164  -38.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   30.00   1.0000  169.5050
omega____ theta____ kappa____ phi______ frames
    -      -12.2164   19.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   67.00   1.0000  169.5050
omega____ theta____ kappa____ phi______ frames
    -      -12.2164   19.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00   84.00   1.0000  169.5050
omega____ theta____ kappa____ phi______ frames
    -       12.2164  178.0000  -90.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0228830000
_diffrn_orient_matrix_UB_12      -0.0335484000
_diffrn_orient_matrix_UB_13      0.0079149000
_diffrn_orient_matrix_UB_21      -0.0064600000
_diffrn_orient_matrix_UB_22      -0.0097005000
_diffrn_orient_matrix_UB_23      -0.0433182000
_diffrn_orient_matrix_UB_31      0.0222115000
_diffrn_orient_matrix_UB_32      -0.0372419000
_diffrn_orient_matrix_UB_33      0.0041251000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3257
_reflns_number_total             4291
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+66.6631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O13) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O9) = Uanis(O9')
Uanis(O11) = Uanis(O11')
3. Others
 Sof(O9')=Sof(H9'A)=Sof(H9'B)=1-FVAR(1)
 Sof(O9)=Sof(H9C)=Sof(H9D)=FVAR(1)
 Sof(O11')=1-FVAR(2)
 Sof(O11)=FVAR(2)
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5) O12(0.325) H12A(0.325) H12B(0.325)
 O13(0.5)
4.a Riding coordinates:
 O8(H8A,H8B), O7(H7A,H7B), O10(H10C,H10D), O12(H12A,H12B)
4.b Free rotating group:
 O9(H9C,H9D,O9',H9'A,H9'B)
4.c Rotating group:
 N4(H4A,H4B), N5(H5A,H5B), N10(H10A,H10B)
4.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
4.e X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.81286(9) 0.7500 0.0146(3) Uani 1 2 d S T P . .
Co2 Co 0.33837(4) 0.81126(6) 0.72335(5) 0.0184(2) Uani 1 1 d . . . . .
Co3 Co 0.40826(4) 0.20208(6) 0.86631(5) 0.0156(2) Uani 1 1 d . . . . .
O1 O 0.3056(2) 0.2391(3) 0.8447(3) 0.0189(10) Uani 1 1 d . . . . .
O2 O 0.2431(2) 0.3650(4) 0.8141(4) 0.0426(16) Uani 1 1 d . . . . .
O3 O 0.5031(2) 0.2465(3) 0.8647(3) 0.0199(10) Uani 1 1 d . . . . .
O4 O 0.5626(2) 0.3746(4) 0.8528(4) 0.0435(15) Uani 1 1 d . . . . .
O5 O 0.4415(2) 0.6950(3) 0.7923(3) 0.0294(12) Uani 1 1 d . . . . .
O6 O 0.3406(2) 0.6799(4) 0.7667(4) 0.0470(16) Uani 1 1 d . . . . .
O8 O 0.3966(2) 0.1960(4) 0.7312(3) 0.0300(12) Uani 1 1 d . . . . .
H8A H 0.4090 0.2481 0.7115 0.045 Uiso 1 1 d R . . . .
H8B H 0.3589 0.1883 0.7128 0.045 Uiso 1 1 d R . . . .
O7 O 0.2727(6) 0.7940(10) 0.8265(9) 0.063(4) Uani 0.5 1 d . . . . .
H7A H 0.2361 0.8127 0.8041 0.094 Uiso 0.5 1 d R . . . .
H7B H 0.2920 0.8084 0.8740 0.094 Uiso 0.5 1 d R . . . .
O9 O 0.1977(5) 0.1224(8) 0.3798(7) 0.049(2) Uani 0.616(11) 1 d . . . A 2
H9C H 0.2072 0.1018 0.4294 0.074 Uiso 0.616(11) 1 d G . . A 2
H9D H 0.1593 0.1171 0.3657 0.074 Uiso 0.616(11) 1 d G . . A 2
O9' O 0.1803(8) 0.1372(14) 0.4239(9) 0.049(2) Uani 0.384(11) 1 d G . . A 1
H9'A H 0.2031 0.1862 0.4339 0.074 Uiso 0.384(11) 1 d G . . A 1
H9'B H 0.1438 0.1552 0.4072 0.074 Uiso 0.384(11) 1 d G . . A 1
O10 O 0.2597(4) 0.0409(6) 0.5273(5) 0.087(3) Uani 1 1 d . . . . .
H10C H 0.2946 0.0216 0.5171 0.131 Uiso 1 1 d R . . . .
H10D H 0.2641 0.0745 0.5716 0.131 Uiso 1 1 d R . . . .
O11 O 0.2263(5) 0.6828(8) 0.8541(7) 0.047(2) Uani 0.595(10) 1 d . . . B 2
O11' O 0.2086(7) 0.6228(12) 0.8236(10) 0.047(2) Uani 0.405(10) 1 d . . . B 1
O12 O 0.6132(11) 0.0404(17) 0.9868(13) 0.080(7) Uani 0.325 1 d . . . . .
H12A H 0.6125 0.1001 0.9982 0.119 Uiso 0.325 1 d R . . . .
H12B H 0.5768 0.0209 0.9715 0.119 Uiso 0.325 1 d R . . . .
O13 O 0.6557(8) 0.7878(13) 0.5294(12) 0.099(5) Uani 0.5 1 d . U . . .
N1 N 0.4451(2) 0.9174(4) 0.8008(3) 0.0153(12) Uani 1 1 d . . . . .
N2 N 0.3801(2) 0.9125(4) 0.7940(3) 0.0155(12) Uani 1 1 d . . . . .
N3 N 0.4103(2) 1.0534(4) 0.8544(3) 0.0167(12) Uani 1 1 d . . . . .
N4 N 0.5188(3) 1.0319(4) 0.8600(4) 0.0271(14) Uani 1 1 d . . . . .
H4A H 0.5429 1.0003 0.8320 0.033 Uiso 1 1 d GR . . . .
H4B H 0.5210 1.0922 0.8488 0.033 Uiso 1 1 d GR . . . .
N5 N 0.3029(2) 1.0187(4) 0.8290(4) 0.0252(14) Uani 1 1 d . . . . .
H5A H 0.2811 0.9672 0.8234 0.030 Uiso 1 1 d GR . . . .
H5B H 0.2995 1.0448 0.8764 0.030 Uiso 1 1 d GR . . . .
N6 N 0.4468(2) 0.8028(4) 0.6346(3) 0.0190(12) Uani 1 1 d . . . . .
N7 N 0.3827(2) 0.8147(4) 0.6236(3) 0.0161(11) Uani 1 1 d . . . . .
N8 N 0.4116(2) 0.8013(4) 0.4973(3) 0.0154(11) Uani 1 1 d . . . . .
N9 N 0.5189(3) 0.7834(6) 0.5406(4) 0.051(2) Uani 1 1 d . U . . .
H9A H 0.5489 0.7810 0.5806 0.062 Uiso 1 1 calc R . . . .
H9B H 0.5259 0.7786 0.4897 0.062 Uiso 1 1 calc R . . . .
N10 N 0.3051(3) 0.8343(5) 0.5081(4) 0.0379(17) Uani 1 1 d . U . . .
H10A H 0.2947 0.7945 0.4676 0.046 Uiso 1 1 d GR . . . .
H10B H 0.2806 0.8271 0.5452 0.046 Uiso 1 1 d GR . . . .
N11 N 0.4040(2) 0.3501(4) 0.8508(3) 0.0172(12) Uani 1 1 d . . . . .
C1 C 0.4598(3) 1.0010(5) 0.8376(4) 0.0195(15) Uani 1 1 d . . . . .
C2 C 0.3636(3) 0.9951(5) 0.8261(4) 0.0192(15) Uani 1 1 d . . . . .
C3 C 0.3652(3) 0.8148(5) 0.5433(4) 0.0196(14) Uani 1 1 d . . . . .
C4 C 0.4611(3) 0.7949(5) 0.5578(4) 0.0205(15) Uani 1 1 d . . . . .
C5 C 0.3495(3) 0.3938(5) 0.8348(4) 0.0212(16) Uani 1 1 d . . . . .
C6 C 0.3452(3) 0.4901(5) 0.8161(5) 0.0262(17) Uani 1 1 d . . . . .
H6 H 0.3070 0.5193 0.8046 0.031 Uiso 1 1 calc R . . . .
C7 C 0.3983(3) 0.5436(5) 0.8145(4) 0.0218(16) Uani 1 1 d . . . . .
C8 C 0.4553(3) 0.4975(5) 0.8321(4) 0.0197(15) Uani 1 1 d . . . . .
H8 H 0.4917 0.5314 0.8324 0.024 Uiso 1 1 calc R . . . .
C9 C 0.4554(3) 0.4002(5) 0.8488(4) 0.0186(15) Uani 1 1 d . . . . .
C10 C 0.3939(3) 0.6475(5) 0.7892(4) 0.0225(16) Uani 1 1 d . . . . .
C11 C 0.2950(3) 0.3260(5) 0.8321(5) 0.0250(16) Uani 1 1 d . . . . .
C12 C 0.5121(3) 0.3371(5) 0.8573(4) 0.0247(16) Uani 1 1 d . . . . .


_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 O5 2.245(5) 2_656 ?
Co1 O5 2.245(5) . ?
Co1 N1 2.123(5) 2_656 ?
Co1 N1 2.123(5) . ?
Co1 N6 2.071(5) . ?
Co1 N6 2.071(5) 2_656 ?
Co2 O2 1.962(5) 4_556 ?
Co2 O6 1.953(5) . ?
Co2 O7 2.361(13) . ?
Co2 N2 1.962(5) . ?
Co2 N7 1.993(5) . ?
Co3 O1 2.299(4) . ?
Co3 O3 2.181(5) . ?
Co3 O8 2.167(5) . ?
Co3 N3 2.076(5) 1_545 ?
Co3 N8 2.110(5) 6_566 ?
Co3 N11 2.072(5) . ?
O1 C11 1.241(8) . ?
O2 Co2 1.962(5) 4_546 ?
O2 C11 1.263(8) . ?
O3 C12 1.283(8) . ?
O4 C12 1.239(8) . ?
O5 C10 1.234(8) . ?
O6 C10 1.264(8) . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
O7 H7A 0.8775 . ?
O7 H7B 0.8501 . ?
O9 H9C 0.8499 . ?
O9 H9D 0.8499 . ?
O9' H9'A 0.8501 . ?
O9' H9'B 0.8499 . ?
O10 H10C 0.8502 . ?
O10 H10D 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
N1 N2 1.421(7) . ?
N1 C1 1.325(8) . ?
N2 C2 1.331(8) . ?
N3 Co3 2.076(5) 1_565 ?
N3 C1 1.367(8) . ?
N3 C2 1.340(8) . ?
N4 H4A 0.8610 . ?
N4 H4B 0.8607 . ?
N4 C1 1.371(9) . ?
N5 H5A 0.8598 . ?
N5 H5B 0.8601 . ?
N5 C2 1.383(8) . ?
N6 N7 1.407(7) . ?
N6 C4 1.326(8) . ?
N7 C3 1.305(8) . ?
N8 Co3 2.110(5) 6_565 ?
N8 C3 1.352(8) . ?
N8 C4 1.366(8) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N9 C4 1.349(8) . ?
N10 H10A 0.8642 . ?
N10 H10B 0.8638 . ?
N10 C3 1.395(8) . ?
N11 C5 1.340(8) . ?
N11 C9 1.332(8) . ?
C5 C6 1.371(9) . ?
C5 C11 1.521(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(10) . ?
C7 C8 1.403(10) . ?
C7 C10 1.500(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(9) . ?
C9 C12 1.515(10) . ?

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
O5 Co1 O5 86.3(3) . 2_656 ?
N1 Co1 O5 174.7(2) . 2_656 ?
N1 Co1 O5 174.7(2) 2_656 . ?
N1 Co1 O5 90.14(18) 2_656 2_656 ?
N1 Co1 O5 90.14(18) . . ?
N1 Co1 N1 93.6(3) 2_656 . ?
N6 Co1 O5 87.4(2) 2_656 . ?
N6 Co1 O5 87.4(2) . 2_656 ?
N6 Co1 O5 86.9(2) . . ?
N6 Co1 O5 86.9(2) 2_656 2_656 ?
N6 Co1 N1 96.4(2) . . ?
N6 Co1 N1 96.4(2) 2_656 2_656 ?
N6 Co1 N1 88.9(2) . 2_656 ?
N6 Co1 N1 88.9(2) 2_656 . ?
N6 Co1 N6 172.3(3) 2_656 . ?
O2 Co2 O7 68.7(4) 4_556 . ?
O2 Co2 N2 104.2(2) 4_556 . ?
O2 Co2 N7 105.4(2) 4_556 . ?
O6 Co2 O2 116.4(2) . 4_556 ?
O6 Co2 O7 68.9(4) . . ?
O6 Co2 N2 118.3(2) . . ?
O6 Co2 N7 108.7(3) . . ?
N2 Co2 O7 86.9(4) . . ?
N2 Co2 N7 102.2(2) . . ?
N7 Co2 O7 170.3(4) . . ?
O3 Co3 O1 149.14(16) . . ?
O8 Co3 O1 82.71(17) . . ?
O8 Co3 O3 89.13(18) . . ?
N3 Co3 O1 103.99(18) 1_545 . ?
N3 Co3 O3 104.35(19) 1_545 . ?
N3 Co3 O8 82.4(2) 1_545 . ?
N3 Co3 N8 94.2(2) 1_545 6_566 ?
N8 Co3 O1 93.44(18) 6_566 . ?
N8 Co3 O3 96.44(18) 6_566 . ?
N8 Co3 O8 174.07(19) 6_566 . ?
N11 Co3 O1 74.46(18) . . ?
N11 Co3 O3 75.26(19) . . ?
N11 Co3 O8 85.4(2) . . ?
N11 Co3 N3 167.8(2) . 1_545 ?
N11 Co3 N8 98.0(2) . 6_566 ?
C11 O1 Co3 113.6(4) . . ?
C11 O2 Co2 132.0(5) . 4_546 ?
C12 O3 Co3 115.9(4) . . ?
C10 O5 Co1 153.6(5) . . ?
C10 O6 Co2 114.5(5) . . ?
Co3 O8 H8A 110.0 . . ?
Co3 O8 H8B 109.7 . . ?
H8A O8 H8B 108.8 . . ?
Co2 O7 H7A 107.0 . . ?
Co2 O7 H7B 109.5 . . ?
H7A O7 H7B 128.7 . . ?
H9C O9 H9D 109.5 . . ?
H9'A O9' H9'B 109.5 . . ?
H10C O10 H10D 109.5 . . ?
H12A O12 H12B 109.4 . . ?
N2 N1 Co1 123.7(4) . . ?
C1 N1 Co1 131.0(4) . . ?
C1 N1 N2 105.0(5) . . ?
N1 N2 Co2 117.9(4) . . ?
C2 N2 Co2 135.6(5) . . ?
C2 N2 N1 104.7(5) . . ?
C1 N3 Co3 125.2(4) . 1_565 ?
C2 N3 Co3 127.4(4) . 1_565 ?
C2 N3 C1 101.9(5) . . ?
H4A N4 H4B 109.4 . . ?
C1 N4 H4A 109.3 . . ?
C1 N4 H4B 109.0 . . ?
H5A N5 H5B 109.5 . . ?
C2 N5 H5A 109.1 . . ?
C2 N5 H5B 109.0 . . ?
N7 N6 Co1 122.9(4) . . ?
C4 N6 Co1 132.3(4) . . ?
C4 N6 N7 104.4(5) . . ?
N6 N7 Co2 119.0(4) . . ?
C3 N7 Co2 134.0(4) . . ?
C3 N7 N6 106.5(5) . . ?
C3 N8 Co3 128.8(4) . 6_565 ?
C3 N8 C4 101.8(5) . . ?
C4 N8 Co3 129.4(4) . 6_565 ?
H9A N9 H9B 120.0 . . ?
C4 N9 H9A 120.0 . . ?
C4 N9 H9B 120.0 . . ?
H10A N10 H10B 108.9 . . ?
C3 N10 H10A 109.1 . . ?
C3 N10 H10B 109.9 . . ?
C5 N11 Co3 119.9(4) . . ?
C9 N11 Co3 119.8(4) . . ?
C9 N11 C5 120.0(6) . . ?
N1 C1 N3 113.8(6) . . ?
N1 C1 N4 124.0(6) . . ?
N3 C1 N4 122.2(6) . . ?
N2 C2 N3 114.6(6) . . ?
N2 C2 N5 122.2(6) . . ?
N3 C2 N5 123.1(6) . . ?
N7 C3 N8 113.7(5) . . ?
N7 C3 N10 122.9(6) . . ?
N8 C3 N10 123.2(6) . . ?
N6 C4 N8 113.5(5) . . ?
N6 C4 N9 123.4(6) . . ?
N9 C4 N8 123.0(6) . . ?
N11 C5 C6 121.2(6) . . ?
N11 C5 C11 114.0(6) . . ?
C6 C5 C11 124.6(6) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(7) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 118.9(6) . . ?
C6 C7 C10 119.7(6) . . ?
C8 C7 C10 121.3(6) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.9(6) . . ?
C9 C8 H8 121.1 . . ?
N11 C9 C8 122.5(6) . . ?
N11 C9 C12 112.8(6) . . ?
C8 C9 C12 124.4(6) . . ?
O5 C10 O6 124.9(6) . . ?
O5 C10 C7 118.7(6) . . ?
O6 C10 C7 116.5(6) . . ?
O1 C11 O2 126.8(6) . . ?
O1 C11 C5 118.0(6) . . ?
O2 C11 C5 115.2(6) . . ?
O3 C12 C9 116.2(6) . . ?
O4 C12 O3 124.6(7) . . ?
O4 C12 C9 119.1(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O3 0.85 2.43 2.945(6) 119.9 2_656
O8 H8A O4 0.85 2.18 3.022(8) 173.5 2_656
O8 H8B O11 0.85 2.04 2.873(11) 167.6 4_546
O8 H8B O11' 0.85 1.77 2.576(16) 156.3 4_546
O7 H7A O9 0.88 1.82 2.278(17) 110.5 6_566
O7 H7A O9' 0.88 2.53 2.9(4) 106.1 6_566
O7 H7B O13 0.85 1.84 2.63(2) 156.0 2_656
O9 H9C O10 0.85 2.02 2.822(14) 157.4 .
O9 H9D O4 0.85 2.11 2.948(11) 167.3 8_455
O9' H9'A O7 0.85 2.48 2.895(19) 111.1 6_565
O9' H9'B O4 0.85 1.93 2.695(18) 149.3 8_455
O10 H10C O12 0.85 2.05 2.84(3) 152.5 2_656
O10 H10C N10 0.85 2.62 3.070(11) 114.4 1_545
O10 H10D O11 0.85 1.92 2.739(13) 161.6 4_546
O10 H10D O11' 0.85 1.85 2.673(17) 163.6 4_546
O12 H12A O13 0.85 1.86 2.62(3) 148.6 6_566
O12 H12B N4 0.85 2.07 2.72(2) 132.6 1_545
N4 H4A N1 0.86 2.48 3.235(8) 146.5 2_656
N4 H4B O3 0.86 2.20 3.005(7) 155.4 1_565
N5 H5A O2 0.86 2.63 3.212(8) 125.8 4_556
N5 H5A O7 0.86 2.41 3.192(15) 150.5 .
N5 H5A O9 0.86 2.49 3.220(13) 143.7 6_566
N9 H9A O5 0.86 2.36 2.989(9) 130.2 2_656
N9 H9A O13 0.86 2.60 3.040(19) 113.2 .
N9 H9A N1 0.86 2.69 3.182(9) 117.9 2_656
N9 H9B O3 0.86 2.05 2.849(8) 155.1 6_565
N10 H10A O1 0.86 2.09 2.834(8) 144.3 6_565
N10 H10B O2 0.86 2.46 3.220(9) 147.8 4_556
C6 H6 O11' 0.93 2.65 3.542(17) 160.8 .

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 O5 C10 O6 -31.2(16) . . . . ?
Co1 O5 C10 C7 149.5(8) . . . . ?
Co1 N1 N2 Co2 -6.9(6) . . . . ?
Co1 N1 N2 C2 -174.0(4) . . . . ?
Co1 N1 C1 N3 173.4(4) . . . . ?
Co1 N1 C1 N4 -8.8(10) . . . . ?
Co1 N6 N7 Co2 -14.4(6) . . . . ?
Co1 N6 N7 C3 172.9(4) . . . . ?
Co1 N6 C4 N8 -172.9(4) . . . . ?
Co1 N6 C4 N9 5.9(11) . . . . ?
Co2 O2 C11 O1 -14.3(13) 4_546 . . . ?
Co2 O2 C11 C5 163.3(5) 4_546 . . . ?
Co2 O6 C10 O5 6.9(10) . . . . ?
Co2 O6 C10 C7 -173.8(5) . . . . ?
Co2 N2 C2 N3 -164.4(5) . . . . ?
Co2 N2 C2 N5 14.9(10) . . . . ?
Co2 N7 C3 N8 -169.4(5) . . . . ?
Co2 N7 C3 N10 15.2(11) . . . . ?
Co3 O1 C11 O2 176.0(6) . . . . ?
Co3 O1 C11 C5 -1.5(8) . . . . ?
Co3 O3 C12 O4 -177.7(6) . . . . ?
Co3 O3 C12 C9 -1.3(8) . . . . ?
Co3 N3 C1 N1 -154.4(4) 1_565 . . . ?
Co3 N3 C1 N4 27.7(9) 1_565 . . . ?
Co3 N3 C2 N2 154.6(4) 1_565 . . . ?
Co3 N3 C2 N5 -24.7(9) 1_565 . . . ?
Co3 N8 C3 N7 -178.8(4) 6_565 . . . ?
Co3 N8 C3 N10 -3.4(10) 6_565 . . . ?
Co3 N8 C4 N6 177.9(4) 6_565 . . . ?
Co3 N8 C4 N9 -0.9(10) 6_565 . . . ?
Co3 N11 C5 C6 -173.5(5) . . . . ?
Co3 N11 C5 C11 1.5(8) . . . . ?
Co3 N11 C9 C8 174.7(5) . . . . ?
Co3 N11 C9 C12 1.0(7) . . . . ?
N1 N2 C2 N3 -0.8(7) . . . . ?
N1 N2 C2 N5 178.5(6) . . . . ?
N2 N1 C1 N3 -1.3(7) . . . . ?
N2 N1 C1 N4 176.5(6) . . . . ?
N6 N7 C3 N8 1.7(8) . . . . ?
N6 N7 C3 N10 -173.7(6) . . . . ?
N7 N6 C4 N8 0.4(8) . . . . ?
N7 N6 C4 N9 179.2(7) . . . . ?
N11 C5 C6 C7 -0.6(11) . . . . ?
N11 C5 C11 O1 0.2(10) . . . . ?
N11 C5 C11 O2 -177.6(7) . . . . ?
N11 C9 C12 O3 0.2(9) . . . . ?
N11 C9 C12 O4 176.9(6) . . . . ?
C1 N1 N2 Co2 168.3(4) . . . . ?
C1 N1 N2 C2 1.3(6) . . . . ?
C1 N3 C2 N2 0.1(7) . . . . ?
C1 N3 C2 N5 -179.3(6) . . . . ?
C2 N3 C1 N1 0.9(7) . . . . ?
C2 N3 C1 N4 -177.0(6) . . . . ?
C3 N8 C4 N6 0.5(8) . . . . ?
C3 N8 C4 N9 -178.3(7) . . . . ?
C4 N6 N7 Co2 171.4(4) . . . . ?
C4 N6 N7 C3 -1.2(7) . . . . ?
C4 N8 C3 N7 -1.4(8) . . . . ?
C4 N8 C3 N10 174.0(7) . . . . ?
C5 N11 C9 C8 1.1(10) . . . . ?
C5 N11 C9 C12 -172.6(6) . . . . ?
C5 C6 C7 C8 0.0(11) . . . . ?
C5 C6 C7 C10 176.4(7) . . . . ?
C6 C5 C11 O1 175.0(7) . . . . ?
C6 C5 C11 O2 -2.8(11) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C6 C7 C10 O5 176.3(7) . . . . ?
C6 C7 C10 O6 -3.1(10) . . . . ?
C7 C8 C9 N11 -1.6(10) . . . . ?
C7 C8 C9 C12 171.3(6) . . . . ?
C8 C7 C10 O5 -7.5(10) . . . . ?
C8 C7 C10 O6 173.2(7) . . . . ?
C8 C9 C12 O3 -173.3(6) . . . . ?
C8 C9 C12 O4 3.4(11) . . . . ?
C9 N11 C5 C6 0.1(10) . . . . ?
C9 N11 C5 C11 175.1(6) . . . . ?
C10 C7 C8 C9 -175.3(6) . . . . ?
C11 C5 C6 C7 -175.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a151020d_sq
_database_code_depnum_ccdc_archive 'CCDC 1845673'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2-beta
(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         'C12 H11 Co2.5 N11 O6.5'
_chemical_formula_sum            'C12 H11 Co2.50 N11 O6.50'
_chemical_formula_weight         560.64
_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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.0340(5)
_cell_length_b                   13.5207(3)
_cell_length_c                   16.9997(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.990(2)
_cell_angle_gamma                90
_cell_volume                     5015.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0520
_cell_measurement_theta_min      4.4890
_shelx_estimated_absorpt_T_max   0.176
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    13.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_colour_primary    Purple
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   14.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00  -18.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega -114.00  -15.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   64.00   1.0000    1.8600
omega____ theta____ kappa____ phi______ frames
    -       43.1514 -125.0000  120.0000 40

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   98.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00   90.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   34.00   83.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   83.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
  9 omega   55.00   85.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -30.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 10 omega   95.00  120.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  137.00  169.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  125.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   97.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351  -45.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
 13 omega   88.00  178.00   1.0000   15.4450
omega____ theta____ kappa____ phi______ frames
    -      106.0351   30.0000  120.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0224750000
_diffrn_orient_matrix_UB_12      -0.0061660000
_diffrn_orient_matrix_UB_13      -0.0898022000
_diffrn_orient_matrix_UB_21      0.0473714000
_diffrn_orient_matrix_UB_22      0.0789118000
_diffrn_orient_matrix_UB_23      -0.0154869000
_diffrn_orient_matrix_UB_31      0.0472854000
_diffrn_orient_matrix_UB_32      -0.0819889000
_diffrn_orient_matrix_UB_33      -0.0081780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3239
_reflns_number_total             4477
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
Due to the squeeze of lattice molecules in 1?ä, 
no electron acceptor was found for O7W-H7WA and O7W-H7WB.

 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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.849
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.107
_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)+(0.0907P)²+2.2383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(N5) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O7W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O7W(0.5) H7WA(0.5) H7WB(0.5)
4.a Riding coordinates:
 O7W(H7WA,H7WB)
4.b Rotating group:
 N4(H4A,H4B), N5(H5A,H5B), N10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
4.d X=CH2 refined with riding coordinates:
 N9(H9A,H9B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.82506(8) 0.7500 0.0184(3) Uani 1 2 d S T P . .
Co2 Co 0.33720(3) 0.82342(6) 0.72114(5) 0.0231(2) Uani 1 1 d . . . . .
Co3 Co 0.41131(3) 0.21100(6) 0.88937(5) 0.0228(2) Uani 1 1 d . . . . .
O1 O 0.30865(15) 0.2446(3) 0.8611(2) 0.0292(8) Uani 1 1 d . . . . .
O2 O 0.24551(16) 0.3722(3) 0.8259(3) 0.0399(10) Uani 1 1 d . U . . .
O3 O 0.50525(15) 0.2526(3) 0.8844(2) 0.0315(8) Uani 1 1 d . . . . .
O4 O 0.5640(2) 0.3788(4) 0.8559(4) 0.0671(15) Uani 1 1 d . U . . .
O5 O 0.4421(2) 0.7066(3) 0.7895(3) 0.0472(11) Uani 1 1 d . . . . .
O6 O 0.3431(2) 0.6840(4) 0.7513(3) 0.0558(13) Uani 1 1 d . U . . .
O7W O 0.2787(4) 0.8206(7) 0.8304(6) 0.052(2) Uani 0.5 1 d . U . . .
H7WA H 0.2932 0.8285 0.8837 0.078 Uiso 0.5 1 d R . . . .
H7WB H 0.2492 0.7802 0.8381 0.078 Uiso 0.5 1 d R . . . .
N1 N 0.44473(17) 0.9337(3) 0.7948(2) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.38007(17) 0.9335(3) 0.7826(3) 0.0255(9) Uani 1 1 d . U . . .
N3 N 0.41085(18) 1.0762(3) 0.8403(3) 0.0284(10) Uani 1 1 d . . . . .
N4 N 0.51874(19) 1.0459(4) 0.8565(3) 0.0391(12) Uani 1 1 d . U . . .
H4A H 0.5428 1.0245 0.8243 0.047 Uiso 1 1 d GR . . . .
H4B H 0.5210 1.1096 0.8589 0.047 Uiso 1 1 d GR . . . .
N5 N 0.3029(2) 1.0436(5) 0.8070(4) 0.0516(15) Uani 1 1 d . U . . .
H5A H 0.2856 1.0044 0.8373 0.062 Uiso 1 1 d GR . . . .
H5B H 0.2999 1.1037 0.8232 0.062 Uiso 1 1 d GR . . . .
N6 N 0.44680(17) 0.8133(4) 0.6378(2) 0.0268(10) Uani 1 1 d . . . . .
N7 N 0.38315(18) 0.8258(4) 0.6269(3) 0.0274(10) Uani 1 1 d . . . . .
N8 N 0.41322(18) 0.8068(3) 0.5075(3) 0.0275(10) Uani 1 1 d . . . . .
N9 N 0.5203(2) 0.7921(5) 0.5512(3) 0.0571(15) Uani 1 1 d . U . . .
H9A H 0.5502 0.7915 0.5895 0.068 Uiso 1 1 calc R . . . .
H9B H 0.5273 0.7856 0.5029 0.068 Uiso 1 1 calc R . . . .
N10 N 0.3079(3) 0.8419(6) 0.5139(4) 0.0621(17) Uani 1 1 d . U . . .
H10A H 0.2875 0.7874 0.5074 0.075 Uiso 1 1 d GR . . . .
H10B H 0.2902 0.8809 0.5438 0.075 Uiso 1 1 d GR . . . .
N11 N 0.40542(17) 0.3535(3) 0.8522(3) 0.0246(9) Uani 1 1 d . . . . .
C1 C 0.4604(2) 1.0190(4) 0.8298(3) 0.0272(11) Uani 1 1 d . . . . .
C2 C 0.3628(2) 1.0185(4) 0.8099(3) 0.0312(12) Uani 1 1 d . . . . .
C3 C 0.4620(2) 0.8031(4) 0.5668(3) 0.0288(12) Uani 1 1 d . . . . .
C4 C 0.3658(2) 0.8220(5) 0.5491(3) 0.0310(12) Uani 1 1 d . . . . .
C5 C 0.4569(2) 0.4034(4) 0.8471(3) 0.0314(12) Uani 1 1 d . . . . .
C6 C 0.4559(2) 0.5025(4) 0.8260(3) 0.0329(13) Uani 1 1 d . . . . .
H6 H 0.4922 0.5370 0.8244 0.039 Uiso 1 1 calc R . . . .
C7 C 0.3997(2) 0.5494(4) 0.8074(3) 0.0317(12) Uani 1 1 d . . . . .
C8 C 0.3465(2) 0.4950(4) 0.8127(4) 0.0335(13) Uani 1 1 d . . . . .
H8 H 0.3082 0.5245 0.8011 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3515(2) 0.3989(4) 0.8348(3) 0.0271(11) Uani 1 1 d . . . . .
C10 C 0.2975(2) 0.3314(4) 0.8414(3) 0.0269(12) Uani 1 1 d . . . . .
C11 C 0.5142(2) 0.3408(5) 0.8642(4) 0.0370(14) Uani 1 1 d . . . . .
C12 C 0.3956(2) 0.6554(4) 0.7806(3) 0.0326(13) Uani 1 1 d . . . . .


_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 O5 2.209(4) . ?
Co1 O5 2.209(4) 2_656 ?
Co1 N1 2.116(4) . ?
Co1 N1 2.116(4) 2_656 ?
Co1 N6 2.101(4) 2_656 ?
Co1 N6 2.101(4) . ?
Co2 O2 1.998(4) 4_556 ?
Co2 O6 1.952(5) . ?
Co2 O7W 2.404(9) . ?
Co2 N2 1.981(4) . ?
Co2 N7 2.011(4) . ?
Co3 O1 2.292(3) . ?
Co3 O3 2.158(3) . ?
Co3 N3 2.003(5) 1_545 ?
Co3 N8 2.018(4) 6_566 ?
Co3 N11 2.026(4) . ?
O1 C10 1.236(7) . ?
O2 Co2 1.998(4) 4_546 ?
O2 C10 1.265(6) . ?
O3 C11 1.263(7) . ?
O4 C11 1.237(7) . ?
O5 C12 1.227(7) . ?
O6 C12 1.255(7) . ?
N1 N2 1.411(5) . ?
N1 C1 1.321(7) . ?
N2 C2 1.316(7) . ?
N3 Co3 2.003(5) 1_565 ?
N3 C1 1.370(7) . ?
N3 C2 1.358(7) . ?
N4 C1 1.352(6) . ?
N5 C2 1.358(7) . ?
N6 N7 1.399(5) . ?
N6 C3 1.305(7) . ?
N7 C4 1.326(7) . ?
N8 Co3 2.018(4) 6_565 ?
N8 C3 1.369(6) . ?
N8 C4 1.355(7) . ?
N9 C3 1.354(7) . ?
N10 C4 1.360(7) . ?
N11 C5 1.333(6) . ?
N11 C9 1.334(6) . ?
C5 C6 1.387(8) . ?
C5 C11 1.513(7) . ?
C6 C7 1.389(7) . ?
C7 C8 1.395(7) . ?
C7 C12 1.504(8) . ?
C8 C9 1.353(8) . ?
C9 C10 1.514(7) . ?

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
O5 Co1 O5 87.1(3) 2_656 . ?
N1 Co1 O5 176.36(17) 2_656 . ?
N1 Co1 O5 90.49(18) 2_656 2_656 ?
N1 Co1 O5 90.49(18) . . ?
N1 Co1 O5 176.36(17) . 2_656 ?
N1 Co1 N1 92.1(2) 2_656 . ?
N6 Co1 O5 86.71(17) 2_656 . ?
N6 Co1 O5 87.02(17) 2_656 2_656 ?
N6 Co1 O5 87.02(17) . . ?
N6 Co1 O5 86.72(17) . 2_656 ?
N6 Co1 N1 95.88(16) . . ?
N6 Co1 N1 95.88(16) 2_656 2_656 ?
N6 Co1 N1 90.13(17) 2_656 . ?
N6 Co1 N1 90.13(17) . 2_656 ?
N6 Co1 N6 171.3(3) . 2_656 ?
O2 Co2 O7W 76.0(3) 4_556 . ?
O2 Co2 N7 101.98(18) 4_556 . ?
O6 Co2 O2 116.59(18) . 4_556 ?
O6 Co2 O7W 78.8(3) . . ?
O6 Co2 N2 125.3(2) . . ?
O6 Co2 N7 101.6(2) . . ?
N2 Co2 O2 107.76(17) . 4_556 ?
N2 Co2 O7W 82.7(3) . . ?
N2 Co2 N7 98.74(18) . . ?
N7 Co2 O7W 177.8(3) . . ?
O3 Co3 O1 149.79(14) . . ?
N3 Co3 O1 98.36(15) 1_545 . ?
N3 Co3 O3 99.80(16) 1_545 . ?
N3 Co3 N8 107.68(19) 1_545 6_566 ?
N3 Co3 N11 137.60(19) 1_545 . ?
N8 Co3 O1 96.65(15) 6_566 . ?
N8 Co3 O3 100.55(16) 6_566 . ?
N8 Co3 N11 114.59(19) 6_566 . ?
N11 Co3 O1 74.19(14) . . ?
N11 Co3 O3 76.10(15) . . ?
C10 O1 Co3 113.5(3) . . ?
C10 O2 Co2 133.5(4) . 4_546 ?
C11 O3 Co3 116.3(3) . . ?
C12 O5 Co1 151.4(4) . . ?
C12 O6 Co2 115.2(4) . . ?
N2 N1 Co1 124.4(3) . . ?
C1 N1 Co1 129.8(3) . . ?
C1 N1 N2 105.3(4) . . ?
N1 N2 Co2 118.5(3) . . ?
C2 N2 Co2 134.7(3) . . ?
C2 N2 N1 106.3(4) . . ?
C1 N3 Co3 127.6(3) . 1_565 ?
C2 N3 Co3 129.8(4) . 1_565 ?
C2 N3 C1 102.6(4) . . ?
N7 N6 Co1 122.3(3) . . ?
C3 N6 Co1 131.7(3) . . ?
C3 N6 N7 105.8(4) . . ?
N6 N7 Co2 119.9(3) . . ?
C4 N7 Co2 133.4(3) . . ?
C4 N7 N6 105.8(4) . . ?
C3 N8 Co3 129.4(3) . 6_565 ?
C4 N8 Co3 128.7(3) . 6_565 ?
C4 N8 C3 101.9(4) . . ?
C5 N11 Co3 118.9(3) . . ?
C5 N11 C9 119.6(5) . . ?
C9 N11 Co3 121.5(3) . . ?
N1 C1 N3 112.9(4) . . ?
N1 C1 N4 124.2(5) . . ?
N4 C1 N3 122.8(5) . . ?
N2 C2 N3 112.9(4) . . ?
N2 C2 N5 122.2(5) . . ?
N3 C2 N5 124.9(5) . . ?
N6 C3 N8 113.6(4) . . ?
N6 C3 N9 124.5(5) . . ?
N9 C3 N8 121.9(5) . . ?
N7 C4 N8 113.0(4) . . ?
N7 C4 N10 123.6(5) . . ?
N8 C4 N10 123.1(5) . . ?
N11 C5 C6 121.5(5) . . ?
N11 C5 C11 113.5(5) . . ?
C6 C5 C11 124.9(5) . . ?
C5 C6 C7 118.8(5) . . ?
C6 C7 C8 118.3(5) . . ?
C6 C7 C12 121.2(5) . . ?
C8 C7 C12 120.5(5) . . ?
C9 C8 C7 119.3(5) . . ?
N11 C9 C8 122.5(5) . . ?
N11 C9 C10 113.0(5) . . ?
C8 C9 C10 124.4(4) . . ?
O1 C10 O2 127.5(5) . . ?
O1 C10 C9 117.6(4) . . ?
O2 C10 C9 114.8(5) . . ?
O3 C11 C5 115.0(5) . . ?
O4 C11 O3 126.6(5) . . ?
O4 C11 C5 118.4(6) . . ?
O5 C12 O6 125.6(6) . . ?
O5 C12 C7 119.2(5) . . ?
O6 C12 C7 115.2(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
Co1 O5 C12 O6 -35.7(14) . . . . ?
Co1 O5 C12 C7 145.3(7) . . . . ?
Co1 N1 N2 Co2 1.1(5) . . . . ?
Co1 N1 N2 C2 -171.8(4) . . . . ?
Co1 N1 C1 N3 171.1(3) . . . . ?
Co1 N1 C1 N4 -12.1(8) . . . . ?
Co1 N6 N7 Co2 -14.7(6) . . . . ?
Co1 N6 N7 C4 174.7(4) . . . . ?
Co1 N6 C3 N8 -174.6(4) . . . . ?
Co1 N6 C3 N9 3.8(10) . . . . ?
Co2 O2 C10 O1 -31.8(9) 4_546 . . . ?
Co2 O2 C10 C9 148.6(4) 4_546 . . . ?
Co2 O6 C12 O5 -1.9(9) . . . . ?
Co2 O6 C12 C7 177.2(4) . . . . ?
Co2 N2 C2 N3 -171.7(4) . . . . ?
Co2 N2 C2 N5 8.2(10) . . . . ?
Co2 N7 C4 N8 -168.1(4) . . . . ?
Co2 N7 C4 N10 18.7(10) . . . . ?
Co3 O1 C10 O2 -176.6(5) . . . . ?
Co3 O1 C10 C9 3.1(6) . . . . ?
Co3 O3 C11 O4 -178.2(6) . . . . ?
Co3 O3 C11 C5 0.2(7) . . . . ?
Co3 N3 C1 N1 -179.4(4) 1_565 . . . ?
Co3 N3 C1 N4 3.7(8) 1_565 . . . ?
Co3 N3 C2 N2 -179.9(4) 1_565 . . . ?
Co3 N3 C2 N5 0.2(9) 1_565 . . . ?
Co3 N8 C3 N6 -176.9(4) 6_565 . . . ?
Co3 N8 C3 N9 4.6(9) 6_565 . . . ?
Co3 N8 C4 N7 176.9(4) 6_565 . . . ?
Co3 N8 C4 N10 -9.9(10) 6_565 . . . ?
Co3 N11 C5 C6 -176.6(4) . . . . ?
Co3 N11 C5 C11 5.0(7) . . . . ?
Co3 N11 C9 C8 177.5(5) . . . . ?
Co3 N11 C9 C10 -3.4(6) . . . . ?
N1 N2 C2 N3 -0.5(6) . . . . ?
N1 N2 C2 N5 179.4(6) . . . . ?
N2 N1 C1 N3 -1.2(6) . . . . ?
N2 N1 C1 N4 175.6(5) . . . . ?
N6 N7 C4 N8 0.6(7) . . . . ?
N6 N7 C4 N10 -172.6(6) . . . . ?
N7 N6 C3 N8 -0.5(7) . . . . ?
N7 N6 C3 N9 178.0(6) . . . . ?
N11 C5 C6 C7 -2.0(9) . . . . ?
N11 C5 C11 O3 -3.3(8) . . . . ?
N11 C5 C11 O4 175.3(6) . . . . ?
N11 C9 C10 O1 -0.2(7) . . . . ?
N11 C9 C10 O2 179.5(5) . . . . ?
C1 N1 N2 Co2 174.0(4) . . . . ?
C1 N1 N2 C2 1.0(6) . . . . ?
C1 N3 C2 N2 -0.3(6) . . . . ?
C1 N3 C2 N5 179.8(6) . . . . ?
C2 N3 C1 N1 1.0(6) . . . . ?
C2 N3 C1 N4 -175.9(6) . . . . ?
C3 N6 N7 Co2 170.5(4) . . . . ?
C3 N6 N7 C4 -0.1(6) . . . . ?
C3 N8 C4 N7 -0.9(7) . . . . ?
C3 N8 C4 N10 172.4(6) . . . . ?
C4 N8 C3 N6 0.8(7) . . . . ?
C4 N8 C3 N9 -177.7(6) . . . . ?
C5 N11 C9 C8 -0.5(9) . . . . ?
C5 N11 C9 C10 178.5(5) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C5 C6 C7 C12 -177.2(5) . . . . ?
C6 C5 C11 O3 178.4(6) . . . . ?
C6 C5 C11 O4 -3.1(10) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C6 C7 C12 O5 -13.8(9) . . . . ?
C6 C7 C12 O6 167.0(6) . . . . ?
C7 C8 C9 N11 0.1(9) . . . . ?
C7 C8 C9 C10 -178.8(5) . . . . ?
C8 C7 C12 O5 167.4(6) . . . . ?
C8 C7 C12 O6 -11.7(9) . . . . ?
C8 C9 C10 O1 178.8(6) . . . . ?
C8 C9 C10 O2 -1.5(8) . . . . ?
C9 N11 C5 C6 1.5(9) . . . . ?
C9 N11 C5 C11 -176.9(5) . . . . ?
C11 C5 C6 C7 176.2(6) . . . . ?
C12 C7 C8 C9 178.2(6) . . . . ?

_platon_squeeze_details          
;
TITL A151020D  C 2/c        R = 0.09
CELL   22.0340   13.5207   16.9997     90.00     97.99     90.00
SPGR C2/c
# Solvent Accessible Volume =    1633.6
# Electrons Found in S.A.V. =     390.1
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.844 0.240 0.189 !       3.53 eA-3
C102 0.656 0.296 0.046 !       2.23 eA-3
C103 0.828 0.444 0.101 !       2.00 eA-3
C104 0.228 0.085 0.473 !       1.51 eA-3
C105 0.373 0.438 0.077 !       1.44 eA-3
C106 0.320 0.389 0.067 !       1.43 eA-3
C107 0.631 0.055 0.018 !       1.39 eA-3
Q108 0.936 0.128 0.085 !       1.36 eA-3
Q109 0.306 0.226 0.018 !       1.34 eA-3
Q110 0.484 0.272 0.432 !       1.28 eA-3
C111 0.133 0.394 0.494 !       1.20 eA-3
C112 0.782 0.401 0.120 !       1.14 eA-3
C113 0.563 0.446 0.468 !       1.08 eA-3
Q114 0.344 0.154 0.465 !       1.08 eA-3
Q115 0.109 0.275 0.265 !       1.04 eA-3
C116 0.390 0.455 0.036 !       1.04 eA-3
C117 0.783 0.371 0.168 !       1.01 eA-3
Q118 0.943 0.137 0.185 !       0.95 eA-3
Q119 0.257 0.170 0.357 !       0.94 eA-3
Q120 0.805 0.468 0.343 !       0.94 eA-3
C121 0.135 0.304 0.339 !       0.91 eA-3
Q122 0.281 0.234 0.325 !       0.89 eA-3
C123 0.336 0.478 0.127 !       0.87 eA-3
C124 0.795 0.029 0.485 !       0.86 eA-3
C125 0.351 0.497 0.015 !       0.83 eA-3
Q126 0.665 0.104 0.288 !       0.83 eA-3
Q127 0.482 0.160 0.449 !       0.81 eA-3
Q128 0.273 0.184 0.378 !       0.80 eA-3
Q129 0.251 0.139 0.216 !       0.80 eA-3
Q130 0.736 0.172 0.187 !       0.79 eA-3
Q131 0.500 0.109 0.256 !       0.79 eA-3
Q132 0.201 0.437 0.240 !       0.77 eA-3
C133 0.579 0.495 0.016 !       0.77 eA-3
Q134 0.743 0.341 0.136 !       0.76 eA-3
C135 0.236 0.024 0.469 !       0.75 eA-3
Q136 0.087 0.231 0.101 !       0.74 eA-3
C137 0.679 0.500 0.416 !       0.73 eA-3
C138 0.182 0.059 0.374 !       0.73 eA-3
C139 0.165 0.216 0.455 !       0.73 eA-3
C140 0.828 0.020 0.058 !       0.73 eA-3
Q141 0.147 0.084 0.468 !       0.73 eA-3
C142 0.305 0.371 0.483 !       0.72 eA-3
Q143 0.186 0.615 0.485 !       0.72 eA-3
Q144 0.686 0.115 0.485 !       0.72 eA-3
C145 0.696 0.079 0.029 !       0.70 eA-3
Q146 0.367 0.384 0.430 !       0.70 eA-3
C147 0.172 0.147 0.481 !       0.68 eA-3
Q148 0.656 0.304 0.210 !       0.66 eA-3
Q149 0.188 0.131 0.359 !       0.66 eA-3
Q150 0.810 0.455 0.224 !       0.66 eA-3
C151 0.172 0.343 0.328 !       0.66 eA-3
C152 0.292 0.344 0.433 !       0.65 eA-3
C153 0.220 0.249 0.504 !       0.65 eA-3
Q154 0.954 0.393 0.114 !       0.64 eA-3
Q155 0.157 0.058 0.159 !       0.64 eA-3
Q156 0.290 0.114 0.465 !       0.63 eA-3
Q157 0.843 0.067 0.347 !       0.63 eA-3
Q158 0.304 0.185 0.231 !       0.62 eA-3
Q159 0.009 0.458 0.312 !       0.62 eA-3
Q160 0.132 0.190 0.035 !       0.61 eA-3
Q161 0.984 0.454 0.109 !       0.61 eA-3
Q162 0.602 0.343 0.388 !       0.61 eA-3
Q163 0.266 0.124 0.398 !       0.60 eA-3
Q164 0.283 0.228 0.059 !       0.60 eA-3
Q165 0.992 0.315 0.357 !       0.59 eA-3
Q166 0.865 0.158 0.344 !       0.59 eA-3
Q167 0.735 0.040 0.096 !       0.59 eA-3
C168 0.179 0.159 0.418 !       0.59 eA-3
C169 0.266 0.310 0.479 !       0.58 eA-3
Q170 0.445 0.466 0.248 !       0.58 eA-3
C171 0.118 0.111 0.003 !       0.58 eA-3
Q172 0.088 0.288 0.037 !       0.58 eA-3
Q173 0.758 0.485 0.441 !       0.58 eA-3
Q174 0.126 0.232 0.159 !       0.58 eA-3
Q175 0.101 0.095 0.149 !       0.57 eA-3
Q176 0.303 0.172 0.360 !       0.57 eA-3
Q177 0.713 0.114 0.179 !       0.56 eA-3
C178 0.143 0.279 0.442 !       0.56 eA-3
Q179 0.548 0.159 0.400 !       0.56 eA-3
Q180 0.899 0.449 0.201 !       0.56 eA-3
Q181 0.907 0.356 0.374 !       0.55 eA-3
Q182 0.648 0.236 0.279 !       0.55 eA-3
Q183 0.009 0.308 0.212 !       0.54 eA-3
Q184 0.226 0.121 0.402 !       0.54 eA-3
Q185 0.010 0.074 0.009 !       0.54 eA-3
Q186 0.257 0.426 0.351 !       0.54 eA-3
Q187 0.898 0.377 0.194 !       0.53 eA-3
Q188 0.345 0.181 0.136 !       0.53 eA-3
Q189 0.569 0.120 0.483 !       0.53 eA-3
Q190 0.798 0.032 0.164 !       0.53 eA-3
Q191 0.740 0.254 0.076 !       0.52 eA-3
C192 0.624 0.453 0.016 !       0.52 eA-3
Q193 0.991 0.390 0.189 !       0.52 eA-3
Q194 0.614 0.185 0.312 !       0.51 eA-3
Q195 0.791 0.111 0.465 !       0.51 eA-3
Q196 0.842 0.270 0.378 !       0.51 eA-3
Q197 0.234 0.486 0.358 !       0.51 eA-3
Q198 0.376 0.071 0.310 !       0.51 eA-3
C199 0.799 0.142 0.053 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 -0.002 0.000 790 201 ' '
2 0.073 0.073 0.500 790 201 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a150126b_1_383_00_sq
_database_code_depnum_ccdc_archive 'CCDC 1845674'
_audit_update_record             
;
2018-09-21 deposited with the CCDC.
2018-10-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2-beta
(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         '0.25(C96 H80 Co20 N88 O48)'
_chemical_formula_sum            'C24 H20 Co5 N22 O12'
_chemical_formula_weight         1103.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Co'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.241(3)
_cell_length_b                   13.4188(13)
_cell_length_c                   17.268(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.282(11)
_cell_angle_gamma                90
_cell_volume                     5086.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    383.00(10)
_cell_measurement_theta_max      23.8260
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Purple
_exptl_crystal_colour_primary    Purple
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      383.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -34.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0602   19.0000 -180.0000 113

#__ type_ start__ end____ width___ exp.time_
  2 omega  -73.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.1383  -19.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.00  -60.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -12.1383 -178.0000   30.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0169709000
_diffrn_orient_matrix_UB_12      -0.0255196000
_diffrn_orient_matrix_UB_13      -0.0252735000
_diffrn_orient_matrix_UB_21      0.0165582000
_diffrn_orient_matrix_UB_22      -0.0252156000
_diffrn_orient_matrix_UB_23      0.0327239000
_diffrn_orient_matrix_UB_31      -0.0219536000
_diffrn_orient_matrix_UB_32      -0.0388294000
_diffrn_orient_matrix_UB_33      -0.0047028000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2525
_reflns_number_total             4475
_reflns_odcompleteness_completeness 87.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.39
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         0.916
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Rigid bond restraints
 N9, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N10, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N5) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N9(H9A,H9B), N10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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 0.82722(8) 0.7500 0.0233(3) Uani 1 2 d S T P . .
Co2 Co 0.34088(4) 0.82480(6) 0.71636(5) 0.0261(3) Uani 1 1 d . . . . .
Co03 Co 0.41369(4) 0.21146(6) 0.89260(5) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.30489(19) 0.2463(3) 0.8581(3) 0.0373(12) Uani 1 1 d . . . . .
O2 O 0.24432(18) 0.3720(3) 0.8097(3) 0.0410(13) Uani 1 1 d . . . . .
O3 O 0.50366(18) 0.2519(3) 0.8903(3) 0.0336(12) Uani 1 1 d . . . . .
O4 O 0.5611(2) 0.3757(4) 0.8558(4) 0.087(2) Uani 1 1 d . . . . .
O5 O 0.4424(2) 0.7059(3) 0.7840(3) 0.0465(14) Uani 1 1 d . . . . .
O6 O 0.3421(2) 0.6911(3) 0.7608(3) 0.0508(15) Uani 1 1 d . . . . .
N1 N 0.4454(2) 0.9364(4) 0.7941(3) 0.0309(14) Uani 1 1 d . . . . .
N2 N 0.3811(2) 0.9325(4) 0.7823(3) 0.0299(13) Uani 1 1 d . . . . .
N3 N 0.4105(2) 1.0773(4) 0.8394(3) 0.0284(13) Uani 1 1 d . . . . .
N4 N 0.5185(2) 1.0496(4) 0.8558(3) 0.0491(17) Uani 1 1 d . U . . .
H4A H 0.5431 1.0148 0.8326 0.059 Uiso 1 1 d R . . . .
H4B H 0.5230 1.1119 0.8455 0.059 Uiso 1 1 d R . . . .
N5 N 0.3040(2) 1.0399(4) 0.8100(4) 0.0508(17) Uani 1 1 d . U . . .
H5A H 0.2942 1.0335 0.8563 0.061 Uiso 1 1 d R . . . .
H5B H 0.2988 1.1015 0.7959 0.061 Uiso 1 1 d R . . . .
N6 N 0.4473(2) 0.8160(4) 0.6374(3) 0.0314(14) Uani 1 1 d . . . . .
N7 N 0.3831(2) 0.8255(4) 0.6258(3) 0.0291(13) Uani 1 1 d . . . . .
N8 N 0.4131(2) 0.8051(4) 0.5082(3) 0.0307(14) Uani 1 1 d . . . . .
N9 N 0.5204(3) 0.7974(5) 0.5538(4) 0.0593(18) Uani 1 1 d . U . . .
H9A H 0.5320 0.7353 0.5562 0.071 Uiso 1 1 d R . . . .
H9B H 0.5232 0.8198 0.5071 0.071 Uiso 1 1 d R . . . .
N10 N 0.3065(3) 0.8272(5) 0.5138(4) 0.0601(18) Uani 1 1 d . U . . .
H10A H 0.3044 0.8154 0.4601 0.072 Uiso 1 1 d R . . . .
H10B H 0.2901 0.8784 0.5331 0.072 Uiso 1 1 d R . . . .
N11 N 0.4038(2) 0.3519(4) 0.8496(3) 0.0261(13) Uani 1 1 d . . . . .
C1 C 0.3666(3) 0.8184(5) 0.5495(5) 0.0438(19) Uani 1 1 d . U . . .
C2 C 0.4614(3) 0.8058(5) 0.5676(4) 0.0377(17) Uani 1 1 d . U . . .
C3 C 0.3638(3) 1.0183(5) 0.8106(4) 0.0310(17) Uani 1 1 d . . . . .
C4 C 0.4601(3) 1.0217(5) 0.8288(4) 0.0316(17) Uani 1 1 d . . . . .
C5 C 0.3499(3) 0.3983(5) 0.8304(4) 0.0296(16) Uani 1 1 d . . . . .
C6 C 0.3465(3) 0.4972(5) 0.8101(4) 0.0376(19) Uani 1 1 d . . . . .
H6 H 0.3089 0.5285 0.7979 0.045 Uiso 1 1 calc R . . . .
C7 C 0.3998(3) 0.5502(5) 0.8081(4) 0.0353(17) Uani 1 1 d . . . . .
C8 C 0.4548(3) 0.5013(5) 0.8263(4) 0.0382(19) Uani 1 1 d . . . . .
H8 H 0.4911 0.5351 0.8250 0.046 Uiso 1 1 calc R . . . .
C9 C 0.4554(3) 0.4023(5) 0.8464(4) 0.0316(16) Uani 1 1 d . . . . .
C10 C 0.2967(3) 0.3313(5) 0.8325(4) 0.0288(16) Uani 1 1 d . . . . .
C11 C 0.3958(3) 0.6584(5) 0.7824(4) 0.0356(18) Uani 1 1 d . . . . .
C12 C 0.5128(3) 0.3408(5) 0.8652(5) 0.044(2) Uani 1 1 d . . . . .


_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 O5 2.209(5) 2_656 ?
Co1 O5 2.209(5) . ?
Co1 N1 2.120(5) 2_656 ?
Co1 N1 2.120(5) . ?
Co1 N6 2.107(5) . ?
Co1 N6 2.107(5) 2_656 ?
Co2 O2 1.980(4) 4_556 ?
Co2 O6 1.950(4) . ?
Co2 N2 1.963(5) . ?
Co2 N7 1.950(5) . ?
Co03 O1 2.442(4) . ?
Co03 O3 2.080(4) . ?
Co03 N3 2.016(5) 1_545 ?
Co03 N8 2.011(5) 6_566 ?
Co03 N11 2.024(5) . ?
O1 C10 1.227(7) . ?
O2 Co2 1.980(4) 4_546 ?
O2 C10 1.289(7) . ?
O3 C12 1.297(8) . ?
O4 C12 1.207(8) . ?
O5 C11 1.213(7) . ?
O6 C11 1.270(8) . ?
N1 N2 1.414(6) . ?
N1 C4 1.309(8) . ?
N2 C3 1.332(8) . ?
N3 Co03 2.016(5) 1_565 ?
N3 C3 1.337(7) . ?
N3 C4 1.369(7) . ?
N4 H4A 0.8651 . ?
N4 H4B 0.8648 . ?
N4 C4 1.359(8) . ?
N5 H5A 0.8651 . ?
N5 H5B 0.8642 . ?
N5 C3 1.360(7) . ?
N6 N7 1.414(6) . ?
N6 C2 1.302(8) . ?
N7 C1 1.313(9) . ?
N8 Co03 2.011(5) 6_565 ?
N8 C1 1.360(8) . ?
N8 C2 1.359(7) . ?
N9 H9A 0.8710 . ?
N9 H9B 0.8722 . ?
N9 C2 1.377(8) . ?
N10 H10A 0.9337 . ?
N10 H10B 0.8692 . ?
N10 C1 1.383(9) . ?
N11 C5 1.344(7) . ?
N11 C9 1.342(7) . ?
C5 C6 1.371(8) . ?
C5 C10 1.491(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(8) . ?
C7 C8 1.378(8) . ?
C7 C11 1.517(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(9) . ?
C9 C12 1.511(9) . ?

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
O5 Co1 O5 85.0(3) . 2_656 ?
N1 Co1 O5 91.4(2) 2_656 2_656 ?
N1 Co1 O5 174.1(2) . 2_656 ?
N1 Co1 O5 174.1(2) 2_656 . ?
N1 Co1 O5 91.4(2) . . ?
N1 Co1 N1 92.6(3) 2_656 . ?
N6 Co1 O5 87.8(2) 2_656 . ?
N6 Co1 O5 86.1(2) 2_656 2_656 ?
N6 Co1 O5 87.8(2) . 2_656 ?
N6 Co1 O5 86.1(2) . . ?
N6 Co1 N1 96.6(2) 2_656 2_656 ?
N6 Co1 N1 89.1(2) 2_656 . ?
N6 Co1 N1 89.1(2) . 2_656 ?
N6 Co1 N1 96.6(2) . . ?
N6 Co1 N6 171.8(3) 2_656 . ?
O6 Co2 O2 109.61(19) . 4_556 ?
O6 Co2 N2 118.2(2) . . ?
N2 Co2 O2 103.04(19) . 4_556 ?
N7 Co2 O2 112.6(2) . 4_556 ?
N7 Co2 O6 110.0(2) . . ?
N7 Co2 N2 103.2(2) . . ?
O3 Co03 O1 149.79(16) . . ?
N3 Co03 O1 95.70(17) 1_545 . ?
N3 Co03 O3 100.78(19) 1_545 . ?
N3 Co03 N11 132.1(2) 1_545 . ?
N8 Co03 O1 95.66(18) 6_566 . ?
N8 Co03 O3 101.98(19) 6_566 . ?
N8 Co03 N3 110.4(2) 6_566 1_545 ?
N8 Co03 N11 116.7(2) 6_566 . ?
N11 Co03 O1 71.80(17) . . ?
N11 Co03 O3 78.37(18) . . ?
C10 O1 Co03 110.5(4) . . ?
C10 O2 Co2 135.9(4) . 4_546 ?
C12 O3 Co03 116.7(4) . . ?
C11 O5 Co1 155.6(5) . . ?
C11 O6 Co2 112.7(4) . . ?
N2 N1 Co1 123.2(4) . . ?
C4 N1 Co1 130.8(4) . . ?
C4 N1 N2 105.6(5) . . ?
N1 N2 Co2 117.8(4) . . ?
C3 N2 Co2 135.9(4) . . ?
C3 N2 N1 105.1(5) . . ?
C3 N3 Co03 131.8(4) . 1_565 ?
C3 N3 C4 102.8(5) . . ?
C4 N3 Co03 125.3(4) . 1_565 ?
H4A N4 H4B 108.8 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.4 . . ?
H5A N5 H5B 108.2 . . ?
C3 N5 H5A 111.4 . . ?
C3 N5 H5B 107.0 . . ?
N7 N6 Co1 121.5(4) . . ?
C2 N6 Co1 132.9(4) . . ?
C2 N6 N7 105.4(5) . . ?
N6 N7 Co2 119.4(4) . . ?
C1 N7 Co2 135.3(5) . . ?
C1 N7 N6 104.4(5) . . ?
C1 N8 Co03 131.4(5) . 6_565 ?
C2 N8 Co03 128.2(5) . 6_565 ?
C2 N8 C1 100.3(6) . . ?
H9A N9 H9B 108.0 . . ?
C2 N9 H9A 110.6 . . ?
C2 N9 H9B 110.1 . . ?
H10A N10 H10B 123.9 . . ?
C1 N10 H10A 108.6 . . ?
C1 N10 H10B 109.4 . . ?
C5 N11 Co03 124.2(4) . . ?
C9 N11 Co03 116.2(4) . . ?
C9 N11 C5 119.4(5) . . ?
N7 C1 N8 114.9(6) . . ?
N7 C1 N10 122.3(7) . . ?
N8 C1 N10 122.7(7) . . ?
N6 C2 N8 114.9(6) . . ?
N6 C2 N9 123.2(6) . . ?
N8 C2 N9 121.9(7) . . ?
N2 C3 N3 113.3(5) . . ?
N2 C3 N5 121.4(6) . . ?
N3 C3 N5 125.2(6) . . ?
N1 C4 N3 113.1(5) . . ?
N1 C4 N4 123.5(6) . . ?
N4 C4 N3 123.3(6) . . ?
N11 C5 C6 121.4(6) . . ?
N11 C5 C10 113.2(5) . . ?
C6 C5 C10 125.4(6) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C11 119.2(6) . . ?
C8 C7 C6 118.7(6) . . ?
C8 C7 C11 122.1(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 H8 120.3 . . ?
N11 C9 C8 121.6(6) . . ?
N11 C9 C12 114.5(6) . . ?
C8 C9 C12 123.9(6) . . ?
O1 C10 O2 125.4(6) . . ?
O1 C10 C5 119.8(6) . . ?
O2 C10 C5 114.8(6) . . ?
O5 C11 O6 125.8(6) . . ?
O5 C11 C7 119.1(6) . . ?
O6 C11 C7 115.2(6) . . ?
O3 C12 C9 113.7(6) . . ?
O4 C12 O3 126.4(7) . . ?
O4 C12 C9 119.9(7) . . ?

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 O5 C11 O6 -23.4(18) . . . . ?
Co1 O5 C11 C7 156.7(9) . . . . ?
Co1 N1 N2 Co2 -3.8(6) . . . . ?
Co1 N1 N2 C3 -173.3(4) . . . . ?
Co1 N1 C4 N3 171.9(4) . . . . ?
Co1 N1 C4 N4 -11.9(10) . . . . ?
Co1 N6 N7 Co2 -11.3(6) . . . . ?
Co1 N6 N7 C1 177.6(5) . . . . ?
Co1 N6 C2 N8 -177.6(5) . . . . ?
Co1 N6 C2 N9 1.6(11) . . . . ?
Co2 O2 C10 O1 -14.1(11) 4_546 . . . ?
Co2 O2 C10 C5 169.3(5) 4_546 . . . ?
Co2 O6 C11 O5 7.4(10) . . . . ?
Co2 O6 C11 C7 -172.7(5) . . . . ?
Co2 N2 C3 N3 -166.5(5) . . . . ?
Co2 N2 C3 N5 14.5(11) . . . . ?
Co2 N7 C1 N8 -169.0(5) . . . . ?
Co2 N7 C1 N10 13.1(11) . . . . ?
Co03 O1 C10 O2 -179.6(5) . . . . ?
Co03 O1 C10 C5 -3.2(7) . . . . ?
Co03 O3 C12 O4 -176.0(7) . . . . ?
Co03 O3 C12 C9 3.6(8) . . . . ?
Co03 N3 C3 N2 -177.6(4) 1_565 . . . ?
Co03 N3 C3 N5 1.4(10) 1_565 . . . ?
Co03 N3 C4 N1 178.6(4) 1_565 . . . ?
Co03 N3 C4 N4 2.4(9) 1_565 . . . ?
Co03 N8 C1 N7 179.3(4) 6_565 . . . ?
Co03 N8 C1 N10 -2.8(11) 6_565 . . . ?
Co03 N8 C2 N6 -178.7(5) 6_565 . . . ?
Co03 N8 C2 N9 2.0(10) 6_565 . . . ?
Co03 N11 C5 C6 172.4(5) . . . . ?
Co03 N11 C5 C10 -8.5(8) . . . . ?
Co03 N11 C9 C8 -173.0(5) . . . . ?
Co03 N11 C9 C12 8.0(8) . . . . ?
N1 N2 C3 N3 0.1(7) . . . . ?
N1 N2 C3 N5 -179.0(6) . . . . ?
N2 N1 C4 N3 -1.7(7) . . . . ?
N2 N1 C4 N4 174.4(6) . . . . ?
N6 N7 C1 N8 0.0(8) . . . . ?
N6 N7 C1 N10 -178.0(6) . . . . ?
N7 N6 C2 N8 -1.3(8) . . . . ?
N7 N6 C2 N9 177.9(6) . . . . ?
N11 C5 C6 C7 1.1(11) . . . . ?
N11 C5 C10 O1 7.3(9) . . . . ?
N11 C5 C10 O2 -175.9(6) . . . . ?
N11 C9 C12 O3 -7.6(9) . . . . ?
N11 C9 C12 O4 172.0(7) . . . . ?
C1 N8 C2 N6 1.3(8) . . . . ?
C1 N8 C2 N9 -178.0(7) . . . . ?
C2 N6 N7 Co2 171.9(5) . . . . ?
C2 N6 N7 C1 0.8(7) . . . . ?
C2 N8 C1 N7 -0.7(8) . . . . ?
C2 N8 C1 N10 177.2(7) . . . . ?
C3 N3 C4 N1 1.7(8) . . . . ?
C3 N3 C4 N4 -174.4(6) . . . . ?
C4 N1 N2 Co2 170.5(4) . . . . ?
C4 N1 N2 C3 1.0(7) . . . . ?
C4 N3 C3 N2 -1.0(8) . . . . ?
C4 N3 C3 N5 178.0(6) . . . . ?
C5 N11 C9 C8 2.1(10) . . . . ?
C5 N11 C9 C12 -176.9(6) . . . . ?
C5 C6 C7 C8 0.3(11) . . . . ?
C5 C6 C7 C11 177.5(6) . . . . ?
C6 C5 C10 O1 -173.6(7) . . . . ?
C6 C5 C10 O2 3.1(10) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
C6 C7 C11 O5 176.7(7) . . . . ?
C6 C7 C11 O6 -3.2(10) . . . . ?
C7 C8 C9 N11 -0.7(11) . . . . ?
C7 C8 C9 C12 178.2(7) . . . . ?
C8 C7 C11 O5 -6.1(11) . . . . ?
C8 C7 C11 O6 174.0(7) . . . . ?
C8 C9 C12 O3 173.4(7) . . . . ?
C8 C9 C12 O4 -7.0(12) . . . . ?
C9 N11 C5 C6 -2.3(10) . . . . ?
C9 N11 C5 C10 176.8(6) . . . . ?
C10 C5 C6 C7 -177.9(6) . . . . ?
C11 C7 C8 C9 -177.6(7) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.856
1 1 0 1.779
3 1 0 3.171
0 2 0 3.036
-3 1 1 3.227
-1 1 1 2.058
1 1 1 2.225
3 1 1 3.544
0 2 1 3.263
-2 0 2 2.780
0 0 2 2.390
2 0 2 3.255
-1 1 2 2.857
1 1 2 3.098

_platon_squeeze_details          
;
TITL A150126B_1C 2/c00      R = 0.07
CELL   22.2410   13.4188   17.2680     90.00     99.28     90.00
SPGR C2/c
# Solvent Accessible Volume =    1894.6
# Electrons Found in S.A.V. =     23.0
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.310 0.224 0.021 !       1.34 eA-3
Q102 0.684 0.129 0.496 !       1.23 eA-3
C103 0.288 0.203 0.486 !       1.22 eA-3
Q104 0.522 0.165 0.047 !       1.17 eA-3
C105 0.829 0.262 0.010 !       1.17 eA-3
Q106 0.639 0.175 0.439 !       1.16 eA-3
C107 0.798 0.081 0.123 !       1.00 eA-3
C108 0.227 0.128 0.496 !       0.97 eA-3
Q109 0.017 0.437 0.314 !       0.96 eA-3
Q110 0.515 0.244 0.064 !       0.94 eA-3
Q111 0.554 0.165 0.284 !       0.93 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 -0.002 0.000 913 118 ' '
2 0.067 0.067 0.500 913 118 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
