# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1876183'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C34H30CoN4O8
_chemical_formula_sum            'C34 H30 Co N4 O8'
_chemical_formula_weight         681.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   15.397(9)
_cell_length_b                   15.921(9)
_cell_length_c                   6.253(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1532.8(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7122
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      31.07

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   0.807
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15497
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         29.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4291
_reflns_number_gt                3980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0473P)²+0.2388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1596 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.009(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.57762(7) 0.02293(12) Uani 1 2 d S T P . .
O1 O 0.56641(13) 0.43227(12) 0.3754(3) 0.0320(4) Uani 1 1 d . . . . .
O2 O 0.66847(15) 0.39305(12) 0.6081(4) 0.0402(5) Uani 1 1 d . . . . .
O3 O 0.74053(15) 0.02223(11) 0.2752(4) 0.0369(5) Uani 1 1 d D . . . .
H1O3 H 0.7904 -0.0025 0.3189 0.044 Uiso 1 1 d DR U . . .
O4 O 0.76733(16) 0.09244(13) 0.5752(4) 0.0426(5) Uani 1 1 d . . . . .
N1 N 0.55818(15) 0.58014(14) 0.7808(4) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.62837(15) 0.62193(16) 1.0731(4) 0.0358(5) Uani 1 1 d . . . . .
H1N2 H 0.6589 0.6295 1.1794 0.043 Uiso 1 1 d R U . . .
C1 C 0.57626(16) 0.66617(15) 0.7632(4) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.55740(16) 0.72333(15) 0.6007(4) 0.0267(5) Uani 1 1 d . . . . .
H2 H 0.5290 0.7055 0.4737 0.032 Uiso 1 1 calc R U . . .
C3 C 0.58107(19) 0.80739(16) 0.6285(5) 0.0317(6) Uani 1 1 d . . . . .
C4 C 0.5563(3) 0.8698(2) 0.4595(6) 0.0501(9) Uani 1 1 d . . . . .
H4A H 0.5220 0.8416 0.3485 0.075 Uiso 1 1 calc R U . . .
H4B H 0.6089 0.8936 0.3956 0.075 Uiso 1 1 calc R U . . .
H4C H 0.5217 0.9148 0.5239 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6519(3) 0.9243(2) 0.8437(8) 0.0659(12) Uani 1 1 d . . . . .
H5A H 0.6898 0.9303 0.9687 0.099 Uiso 1 1 calc R U . . .
H5B H 0.5995 0.9584 0.8638 0.099 Uiso 1 1 calc R U . . .
H5C H 0.6828 0.9433 0.7155 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6263(2) 0.83233(19) 0.8175(5) 0.0386(7) Uani 1 1 d . . . . .
C7 C 0.64579(19) 0.7758(2) 0.9751(5) 0.0381(7) Uani 1 1 d . . . . .
H7 H 0.6762 0.7927 1.1001 0.046 Uiso 1 1 calc R U . . .
C8 C 0.61968(17) 0.69210(17) 0.9467(5) 0.0298(5) Uani 1 1 d . . . . .
C9 C 0.59142(19) 0.55763(18) 0.9686(5) 0.0331(6) Uani 1 1 d . . . . .
H9 H 0.5892 0.5019 1.0229 0.040 Uiso 1 1 calc R U . . .
C10 C 0.62626(16) 0.38178(15) 0.4433(4) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.63902(15) 0.30365(15) 0.3155(4) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.60467(18) 0.29600(16) 0.1103(5) 0.0299(5) Uani 1 1 d . . . . .
H12 H 0.5752 0.3421 0.0468 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6134(2) 0.22104(19) -0.0018(5) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.5901 0.2161 -0.1419 0.042 Uiso 1 1 calc R U . . .
C14 C 0.65566(17) 0.15394(16) 0.0901(5) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.6616 0.1028 0.0131 0.035 Uiso 1 1 calc R U . . .
C15 C 0.68967(15) 0.16081(15) 0.2947(4) 0.0229(5) Uani 1 1 d . . . . .
C16 C 0.68251(15) 0.23582(15) 0.4056(4) 0.0241(4) Uani 1 1 d . . . . .
H16 H 0.7074 0.2409 0.5440 0.029 Uiso 1 1 calc R U . . .
C17 C 0.73597(16) 0.08934(15) 0.3973(4) 0.0256(5) 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 O1 1.951(2) 2_665 ?
Co1 O1 1.951(2) . ?
Co1 N1 2.011(2) . ?
Co1 N1 2.011(2) 2_665 ?
O1 C10 1.294(3) . ?
O2 C10 1.232(4) . ?
O3 C17 1.315(3) . ?
O3 H1O3 0.9055 . ?
O4 C17 1.214(3) . ?
N1 C9 1.330(4) . ?
N1 C1 1.402(3) . ?
N2 C9 1.341(4) . ?
N2 C8 1.375(4) . ?
N2 H1N2 0.8238 . ?
C1 C8 1.391(4) . ?
C1 C2 1.395(4) . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C6 1.428(4) . ?
C3 C4 1.500(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.525(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.368(5) . ?
C7 C8 1.403(4) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.491(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.393(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C17 1.488(3) . ?
C16 H16 0.9500 . ?

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 99.20(13) 2_665 . ?
O1 Co1 N1 106.99(10) 2_665 . ?
O1 Co1 N1 121.78(10) . . ?
O1 Co1 N1 121.78(10) 2_665 2_665 ?
O1 Co1 N1 106.99(10) . 2_665 ?
N1 Co1 N1 101.64(14) . 2_665 ?
C10 O1 Co1 120.22(18) . . ?
C17 O3 H1O3 102.9 . . ?
C9 N1 C1 104.8(2) . . ?
C9 N1 Co1 123.93(19) . . ?
C1 N1 Co1 131.20(18) . . ?
C9 N2 C8 107.4(2) . . ?
C9 N2 H1N2 138.4 . . ?
C8 N2 H1N2 113.6 . . ?
C8 C1 C2 120.5(2) . . ?
C8 C1 N1 108.7(2) . . ?
C2 C1 N1 130.8(2) . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C2 C3 C6 119.8(3) . . ?
C2 C3 C4 118.7(3) . . ?
C6 C3 C4 121.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 121.3(3) . . ?
C7 C6 C5 119.9(3) . . ?
C3 C6 C5 118.8(3) . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C1 106.2(2) . . ?
N2 C8 C7 132.2(3) . . ?
C1 C8 C7 121.6(3) . . ?
N1 C9 N2 112.8(3) . . ?
N1 C9 H9 123.6 . . ?
N2 C9 H9 123.6 . . ?
O2 C10 O1 124.0(2) . . ?
O2 C10 C11 120.0(2) . . ?
O1 C10 C11 115.8(2) . . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 C10 119.6(2) . . ?
C12 C11 C10 121.1(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 C17 118.8(2) . . ?
C14 C15 C17 121.2(2) . . ?
C15 C16 C11 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O4 C17 O3 123.0(2) . . ?
O4 C17 C15 123.7(2) . . ?
O3 C17 C15 113.4(2) . . ?

_refine_diff_density_max         0.263
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1876184'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 Co N4 O5'
_chemical_formula_sum            'C22 H26 Co N4 O5'
_chemical_formula_weight         485.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.0284(14)
_cell_length_b                   25.322(5)
_cell_length_c                   11.209(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.068(3)
_cell_angle_gamma                90
_cell_volume                     2228.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    3074
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      22.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20100
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5099
_reflns_number_gt                3854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+1.5859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5099
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1658
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.61778(6) 0.73352(2) 0.45709(4) 0.02478(16) Uani 1 1 d . . . . .
O1 O 0.8630(3) 0.71835(10) 0.4962(2) 0.0335(6) Uani 1 1 d . . . . .
O2 O 0.7898(3) 0.66390(10) 0.6314(3) 0.0416(6) Uani 1 1 d . . . . .
O3 O 1.1100(3) 0.71522(9) 0.8226(2) 0.0342(6) Uani 1 1 d . . . . .
O4 O 1.2216(4) 0.64614(12) 0.9342(2) 0.0519(8) Uani 1 1 d . . . . .
N1 N 0.4672(4) 0.68045(11) 0.3539(3) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.5070(4) 0.76225(11) 0.5879(3) 0.0289(6) Uani 1 1 d . . . . .
N3 N 0.4613(4) 0.78260(12) 0.7706(3) 0.0339(7) Uani 1 1 d . . . . .
H1N3 H 0.4625 0.7791 0.8463 0.041 Uiso 1 1 d R U . . .
N4 N 0.3067(4) 0.64948(12) 0.1826(3) 0.0399(8) Uani 1 1 d . . . . .
H1N4 H 0.2701 0.6432 0.1078 0.048 Uiso 1 1 d R U . . .
C1 C 0.8979(4) 0.68186(13) 0.5794(3) 0.0282(7) Uani 1 1 d . . . . .
C2 C 1.0804(5) 0.66358(17) 0.6027(3) 0.0398(9) Uani 1 1 d . . . . .
H2A H 1.1535 0.6944 0.6007 0.048 Uiso 1 1 calc R U . . .
H2B H 1.0944 0.6401 0.5360 0.048 Uiso 1 1 calc R U . . .
C3 C 1.1414(6) 0.63504(16) 0.7220(3) 0.0448(10) Uani 1 1 d . . . . .
H3A H 1.0613 0.6063 0.7271 0.054 Uiso 1 1 calc R U . . .
H3B H 1.2518 0.6189 0.7204 0.054 Uiso 1 1 calc R U . . .
C4 C 1.1610(4) 0.66781(14) 0.8364(3) 0.0317(7) Uani 1 1 d . . . . .
C5 C 0.5364(5) 0.74962(15) 0.7052(3) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.6030 0.7206 0.7387 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3744(4) 0.82007(14) 0.6923(3) 0.0307(7) Uani 1 1 d . . . . .
C8 C 0.2790(5) 0.86468(15) 0.7094(4) 0.0374(8) Uani 1 1 d . . . . .
H8 H 0.2641 0.8740 0.7877 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2080(5) 0.89446(14) 0.6101(4) 0.0375(8) Uani 1 1 d . . . . .
C10 C 0.1046(6) 0.94261(16) 0.6244(4) 0.0528(11) Uani 1 1 d . . . . .
H10A H 0.0912 0.9452 0.7082 0.079 Uiso 1 1 calc R U . . .
H10B H -0.0067 0.9399 0.5706 0.079 Uiso 1 1 calc R U . . .
H10C H 0.1624 0.9739 0.6036 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1486(6) 0.91231(17) 0.3816(4) 0.0494(10) Uani 1 1 d . . . . .
H11A H 0.1810 0.8980 0.3095 0.074 Uiso 1 1 calc R U . . .
H11B H 0.1855 0.9488 0.3926 0.074 Uiso 1 1 calc R U . . .
H11C H 0.0258 0.9106 0.3719 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2315(4) 0.88057(14) 0.4916(3) 0.0346(8) Uani 1 1 d . . . . .
C13 C 0.3281(4) 0.83689(14) 0.4751(3) 0.0317(7) Uani 1 1 d . . . . .
H13 H 0.3439 0.8275 0.3971 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4013(4) 0.80716(13) 0.5776(3) 0.0275(7) Uani 1 1 d . . . . .
C15 C 0.4099(5) 0.68804(14) 0.2350(3) 0.0367(8) Uani 1 1 d . . . . .
H15 H 0.4390 0.7174 0.1924 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3956(4) 0.63237(13) 0.3795(3) 0.0282(7) Uani 1 1 d . . . . .
C17 C 0.4141(4) 0.60395(13) 0.4875(3) 0.0284(7) Uani 1 1 d . . . . .
H17 H 0.4820 0.6170 0.5602 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3300(4) 0.55584(13) 0.4857(3) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.3531(5) 0.52293(15) 0.5995(4) 0.0409(9) Uani 1 1 d . . . . .
H19A H 0.4362 0.5396 0.6637 0.061 Uiso 1 1 calc R U . . .
H19B H 0.3927 0.4880 0.5832 0.061 Uiso 1 1 calc R U . . .
H19C H 0.2451 0.5200 0.6249 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1429(5) 0.48305(16) 0.3724(5) 0.0511(11) Uani 1 1 d . . . . .
H20A H 0.0747 0.4763 0.2916 0.077 Uiso 1 1 calc R U . . .
H20B H 0.0703 0.4825 0.4316 0.077 Uiso 1 1 calc R U . . .
H20C H 0.2297 0.4560 0.3927 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2270(5) 0.53676(14) 0.3743(4) 0.0375(9) Uani 1 1 d . . . . .
C22 C 0.2077(5) 0.56513(15) 0.2683(4) 0.0383(9) Uani 1 1 d . . . . .
H22 H 0.1383 0.5527 0.1957 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2940(4) 0.61297(14) 0.2715(3) 0.0345(8) Uani 1 1 d . . . . .
O5 O 0.4048(11) 1.0387(3) 0.5519(7) 0.203(4) Uani 1 1 d . . . . .
H1O5 H 0.4934 1.0524 0.5308 0.244 Uiso 1 1 d R U . . .
H2O5 H 0.3193 1.0606 0.5445 0.244 Uiso 1 1 d R U . . .


_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 1.964(2) . ?
Co1 O3 1.980(2) 4_575 ?
Co1 N2 2.004(3) . ?
Co1 N1 2.005(3) . ?
O1 C1 1.301(4) . ?
O2 C1 1.230(4) . ?
O3 C4 1.268(4) . ?
O3 Co1 1.980(2) 4_676 ?
O4 C4 1.232(4) . ?
N1 C15 1.330(4) . ?
N1 C16 1.401(4) . ?
N2 C5 1.326(4) . ?
N2 C14 1.409(4) . ?
N3 C5 1.335(5) . ?
N3 C7 1.379(5) . ?
N3 H1N3 0.8512 . ?
N4 C15 1.335(5) . ?
N4 C23 1.379(5) . ?
N4 H1N4 0.8438 . ?
C1 C2 1.506(5) . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.507(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C5 H5 0.9400 . ?
C7 C14 1.386(5) . ?
C7 C8 1.400(5) . ?
C8 C9 1.367(5) . ?
C8 H8 0.9400 . ?
C9 C12 1.424(5) . ?
C9 C10 1.502(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.505(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 C13 1.385(5) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.389(5) . ?
C16 C23 1.399(5) . ?
C17 C18 1.391(5) . ?
C17 H17 0.9400 . ?
C18 C21 1.429(5) . ?
C18 C19 1.502(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 C21 1.517(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.369(6) . ?
C22 C23 1.392(5) . ?
C22 H22 0.9400 . ?
O5 H1O5 0.8673 . ?
O5 H2O5 0.8725 . ?

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 O3 99.72(11) . 4_575 ?
O1 Co1 N2 119.07(11) . . ?
O3 Co1 N2 111.75(11) 4_575 . ?
O1 Co1 N1 116.95(11) . . ?
O3 Co1 N1 94.65(11) 4_575 . ?
N2 Co1 N1 111.02(12) . . ?
C1 O1 Co1 110.8(2) . . ?
C4 O3 Co1 124.8(2) . 4_676 ?
C15 N1 C16 105.1(3) . . ?
C15 N1 Co1 121.4(2) . . ?
C16 N1 Co1 133.5(2) . . ?
C5 N2 C14 104.8(3) . . ?
C5 N2 Co1 128.6(3) . . ?
C14 N2 Co1 125.8(2) . . ?
C5 N3 C7 107.9(3) . . ?
C5 N3 H1N3 124.8 . . ?
C7 N3 H1N3 127.2 . . ?
C15 N4 C23 107.8(3) . . ?
C15 N4 H1N4 129.1 . . ?
C23 N4 H1N4 121.9 . . ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C2 124.2(3) . . ?
O1 C1 C2 113.5(3) . . ?
C1 C2 C3 115.1(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 H3A 108.2 . . ?
C2 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
O4 C4 O3 126.0(3) . . ?
O4 C4 C3 117.6(3) . . ?
O3 C4 C3 116.4(3) . . ?
N2 C5 N3 112.7(3) . . ?
N2 C5 H5 123.6 . . ?
N3 C5 H5 123.6 . . ?
N3 C7 C14 105.8(3) . . ?
N3 C7 C8 133.3(3) . . ?
C14 C7 C8 120.9(3) . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C12 120.6(3) . . ?
C8 C9 C10 120.4(4) . . ?
C12 C9 C10 118.9(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 120.6(3) . . ?
C13 C12 C11 118.8(3) . . ?
C9 C12 C11 120.6(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C7 C14 C13 121.0(3) . . ?
C7 C14 N2 108.8(3) . . ?
C13 C14 N2 130.1(3) . . ?
N1 C15 N4 112.8(3) . . ?
N1 C15 H15 123.6 . . ?
N4 C15 H15 123.6 . . ?
C17 C16 C23 120.6(3) . . ?
C17 C16 N1 130.9(3) . . ?
C23 C16 N1 108.5(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C21 119.9(3) . . ?
C17 C18 C19 120.0(3) . . ?
C21 C18 C19 120.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 121.3(3) . . ?
C22 C21 C20 119.3(4) . . ?
C18 C21 C20 119.4(4) . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
N4 C23 C22 132.5(3) . . ?
N4 C23 C16 105.8(3) . . ?
C22 C23 C16 121.6(3) . . ?
H1O5 O5 H2O5 113.2 . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.091


# start Validation Reply Form
_vrf_PLAT260_2                   
;
PROBLEM:  Large Average Ueq of Residue Including        O5      0.203
RESPONSE: This alert may reflect the refinement with a too
 high population parameter value. However, no order was found around O5.
We don't know the specific reason acounting for this alert.
Because the crystal data is very well, 
the atom is reasonably determinted as oxygen based on ctystal data and 
other experimetnal result.
;

# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O5       --H1O5     .  
RESPONSE: Theis alert is related to the hydrogen atoms of lattice water 
molecules.It is very difficult to locate hydrogen atoms accurately using X-ray 
data because these atoms have low scattering power. We have used two methods 
to add the hydrogen atoms of the water molecules, including DIF-Fourier maps 
and HADD instructions. The current result using DIF-Fourier maps is the best.
;

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1876185'
_audit_update_record             
;
2018-10-30 deposited with the CCDC.
2018-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 Co3 N6 O14'
_chemical_formula_sum            'C48 H46 Co3 N6 O14'
_chemical_formula_weight         1107.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.6544(17)
_cell_length_b                   9.5892(11)
_cell_length_c                   18.448(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.010(2)
_cell_angle_gamma                90
_cell_volume                     2573.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    8230
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.61

_exptl_crystal_description       Block
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1138
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   0.673
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24719
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         28.607
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6549
_reflns_number_gt                5466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+1.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6549
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.22295(2) 0.54887(3) 0.51814(2) 0.01984(9) Uani 1 1 d . . . . .
Co2 Co 0.0000 0.0000 0.0000 0.01804(10) Uani 1 2 d S . P . .
O1 O 0.21259(10) 0.44718(18) 0.42537(8) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.10792(9) 0.65567(15) 0.53076(8) 0.0234(3) Uani 1 1 d . . . . .
O3 O 0.18483(11) 0.76830(18) 0.45401(10) 0.0393(4) Uani 1 1 d . . . . .
O4 O 0.05854(10) 0.44425(17) 0.40780(8) 0.0291(3) Uani 1 1 d . . . . .
O5 O 0.07091(10) 0.14279(16) 0.06673(7) 0.0272(3) Uani 1 1 d . . . . .
O6 O 0.21711(10) 0.08103(18) 0.10133(8) 0.0308(3) Uani 1 1 d . . . . .
O7 O 0.61506(16) 0.4441(3) 0.71337(14) 0.0743(8) Uani 1 1 d . . . . .
N1 N 0.35484(12) 0.6008(2) 0.54857(10) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.49500(14) 0.5562(2) 0.60459(12) 0.0409(5) Uani 1 1 d . . . . .
H1N2 H 0.5428 0.5154 0.6348 0.049 Uiso 1 1 d R U . . .
N3 N 0.74443(16) 0.3308(3) 0.75559(13) 0.0526(6) Uani 1 1 d . . . . .
C1 C 0.40514(16) 0.5282(3) 0.60006(14) 0.0368(5) Uani 1 1 d . . . . .
H1 H 0.3801 0.4634 0.6304 0.044 Uiso 1 1 calc R U . . .
C2 C 0.50581(15) 0.6538(3) 0.55109(14) 0.0352(5) Uani 1 1 d . . . . .
C3 C 0.41821(14) 0.6833(2) 0.51663(12) 0.0298(4) Uani 1 1 d . . . . .
C4 C 0.40584(16) 0.7799(3) 0.46039(13) 0.0355(5) Uani 1 1 d . . . . .
H4 H 0.3466 0.8021 0.4379 0.043 Uiso 1 1 calc R U . . .
C5 C 0.48343(18) 0.8435(3) 0.43787(16) 0.0430(6) Uani 1 1 d . . . . .
C6 C 0.4709(2) 0.9485(4) 0.37635(19) 0.0616(9) Uani 1 1 d . . . . .
H6A H 0.4063 0.9549 0.3576 0.092 Uiso 1 1 calc R U . . .
H6B H 0.5056 0.9189 0.3375 0.092 Uiso 1 1 calc R U . . .
H6C H 0.4928 1.0390 0.3944 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6565(2) 0.8793(4) 0.4483(2) 0.0647(9) Uani 1 1 d . . . . .
H7A H 0.7116 0.8414 0.4759 0.097 Uiso 1 1 calc R U . . .
H7B H 0.6540 0.9791 0.4565 0.097 Uiso 1 1 calc R U . . .
H7C H 0.6578 0.8615 0.3967 0.097 Uiso 1 1 calc R U . . .
C8 C 0.57254(17) 0.8108(3) 0.47309(17) 0.0454(6) Uani 1 1 d . . . . .
C9 C 0.58403(16) 0.7162(3) 0.52911(16) 0.0435(6) Uani 1 1 d . . . . .
H9 H 0.6430 0.6938 0.5521 0.052 Uiso 1 1 calc R U . . .
C10 C 0.13535(14) 0.4197(2) 0.38870(10) 0.0248(4) Uani 1 1 d . . . . .
C11 C 0.13857(14) 0.3505(3) 0.31603(11) 0.0275(4) Uani 1 1 d . . . . .
C12 C 0.21850(16) 0.2878(3) 0.29931(13) 0.0460(7) Uani 1 1 d . . . . .
H12 H 0.2719 0.2904 0.3332 0.055 Uiso 1 1 calc R U . . .
C13 C 0.21997(16) 0.2212(3) 0.23277(13) 0.0457(7) Uani 1 1 d . . . . .
H13 H 0.2743 0.1780 0.2219 0.055 Uiso 1 1 calc R U . . .
C14 C 0.14176(13) 0.2179(2) 0.18211(10) 0.0263(4) Uani 1 1 d . . . . .
C15 C 0.14269(13) 0.1417(2) 0.11090(10) 0.0238(4) Uani 1 1 d . . . . .
C16 C 0.06239(14) 0.2831(3) 0.19851(12) 0.0352(5) Uani 1 1 d . . . . .
H16 H 0.0094 0.2827 0.1642 0.042 Uiso 1 1 calc R U . . .
C17 C 0.06079(14) 0.3488(3) 0.26512(12) 0.0352(5) Uani 1 1 d . . . . .
H17 H 0.0066 0.3924 0.2759 0.042 Uiso 1 1 calc R U . . .
C18 C 0.12041(13) 0.7651(2) 0.49152(11) 0.0255(4) Uani 1 1 d . . . . .
C19 C 0.05815(13) 0.8864(2) 0.49609(11) 0.0249(4) Uani 1 1 d . . . . .
C20 C 0.06378(15) 1.0002(2) 0.45024(13) 0.0295(4) Uani 1 1 d . . . . .
H20 H 0.1072 1.0004 0.4167 0.035 Uiso 1 1 calc R U . . .
C21 C 0.00565(14) 1.1137(2) 0.45365(11) 0.0282(4) Uani 1 1 d . . . . .
H21 H 0.0093 1.1903 0.4223 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6853(2) 0.3844(4) 0.70449(15) 0.0551(8) Uani 1 1 d . . . . .
H22 H 0.6988 0.3757 0.6562 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8289(3) 0.2633(6) 0.7408(3) 0.1097(18) Uani 1 1 d . . . . .
H23A H 0.8343 0.2691 0.6890 0.165 Uiso 1 1 calc R U . . .
H23B H 0.8278 0.1661 0.7553 0.165 Uiso 1 1 calc R U . . .
H23C H 0.8810 0.3095 0.7681 0.165 Uiso 1 1 calc R U . . .
C24 C 0.7334(4) 0.3521(9) 0.8309(2) 0.162(4) Uani 1 1 d . . . . .
H24A H 0.6716 0.3850 0.8347 0.243 Uiso 1 1 calc R U . . .
H24B H 0.7775 0.4208 0.8518 0.243 Uiso 1 1 calc R U . . .
H24C H 0.7436 0.2647 0.8572 0.243 Uiso 1 1 calc R U . . .


_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 1.9593(15) . ?
Co1 O6 1.9866(15) 4_566 ?
Co1 N1 2.0083(18) . ?
Co1 O2 2.0101(13) . ?
Co2 O5 2.0391(14) 3 ?
Co2 O5 2.0391(14) . ?
Co2 O4 2.0667(14) 4_565 ?
Co2 O4 2.0667(14) 2_545 ?
Co2 O2 2.1983(14) 2_545 ?
Co2 O2 2.1983(14) 4_565 ?
O1 C10 1.273(2) . ?
O2 C18 1.301(3) . ?
O2 Co2 2.1983(14) 2 ?
O3 C18 1.237(2) . ?
O4 C10 1.242(2) . ?
O4 Co2 2.0666(14) 2 ?
O5 C15 1.250(2) . ?
O6 C15 1.267(3) . ?
O6 Co1 1.9866(15) 4_565 ?
O7 C22 1.206(4) . ?
N1 C1 1.326(3) . ?
N1 C3 1.403(3) . ?
N2 C1 1.336(3) . ?
N2 C2 1.384(3) . ?
N2 H1N2 0.9263 . ?
N3 C22 1.306(4) . ?
N3 C24 1.432(5) . ?
N3 C23 1.452(4) . ?
C1 H1 0.9400 . ?
C2 C3 1.390(3) . ?
C2 C9 1.396(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.397(3) . ?
C4 H4 0.9400 . ?
C5 C8 1.421(4) . ?
C5 C6 1.512(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.514(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.502(3) . ?
C11 C12 1.384(3) . ?
C11 C17 1.386(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9400 . ?
C14 C16 1.386(3) . ?
C14 C15 1.505(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C19 1.487(3) . ?
C19 C20 1.389(3) . ?
C19 C21 1.395(3) 3_576 ?
C20 C21 1.388(3) . ?
C20 H20 0.9400 . ?
C21 C19 1.395(3) 3_576 ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?

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 O6 110.89(7) . 4_566 ?
O1 Co1 N1 109.69(7) . . ?
O6 Co1 N1 94.02(7) 4_566 . ?
O1 Co1 O2 112.21(6) . . ?
O6 Co1 O2 96.55(6) 4_566 . ?
N1 Co1 O2 129.31(7) . . ?
O5 Co2 O5 180.0 3 . ?
O5 Co2 O4 84.78(6) 3 4_565 ?
O5 Co2 O4 95.22(6) . 4_565 ?
O5 Co2 O4 95.22(6) 3 2_545 ?
O5 Co2 O4 84.78(6) . 2_545 ?
O4 Co2 O4 180.00(11) 4_565 2_545 ?
O5 Co2 O2 90.15(6) 3 2_545 ?
O5 Co2 O2 89.85(6) . 2_545 ?
O4 Co2 O2 88.26(6) 4_565 2_545 ?
O4 Co2 O2 91.74(6) 2_545 2_545 ?
O5 Co2 O2 89.85(6) 3 4_565 ?
O5 Co2 O2 90.15(6) . 4_565 ?
O4 Co2 O2 91.74(6) 4_565 4_565 ?
O4 Co2 O2 88.26(6) 2_545 4_565 ?
O2 Co2 O2 180.00(11) 2_545 4_565 ?
C10 O1 Co1 122.41(13) . . ?
C18 O2 Co1 99.77(11) . . ?
C18 O2 Co2 123.36(12) . 2 ?
Co1 O2 Co2 102.19(6) . 2 ?
C10 O4 Co2 139.81(14) . 2 ?
C15 O5 Co2 135.59(14) . . ?
C15 O6 Co1 120.95(13) . 4_565 ?
C1 N1 C3 104.97(18) . . ?
C1 N1 Co1 120.13(16) . . ?
C3 N1 Co1 133.30(14) . . ?
C1 N2 C2 106.8(2) . . ?
C1 N2 H1N2 128.3 . . ?
C2 N2 H1N2 124.8 . . ?
C22 N3 C24 120.0(3) . . ?
C22 N3 C23 123.1(3) . . ?
C24 N3 C23 116.5(3) . . ?
N1 C1 N2 113.4(2) . . ?
N1 C1 H1 123.3 . . ?
N2 C1 H1 123.3 . . ?
N2 C2 C3 106.5(2) . . ?
N2 C2 C9 131.8(2) . . ?
C3 C2 C9 121.7(2) . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 N1 131.2(2) . . ?
C2 C3 N1 108.4(2) . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C8 120.2(3) . . ?
C4 C5 C6 119.0(3) . . ?
C8 C5 C6 120.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C5 120.8(2) . . ?
C9 C8 C7 119.0(3) . . ?
C5 C8 C7 120.1(3) . . ?
C8 C9 C2 118.2(2) . . ?
C8 C9 H9 120.9 . . ?
C2 C9 H9 120.9 . . ?
O4 C10 O1 126.00(18) . . ?
O4 C10 C11 117.72(18) . . ?
O1 C10 C11 116.28(17) . . ?
C12 C11 C17 119.47(19) . . ?
C12 C11 C10 120.69(18) . . ?
C17 C11 C10 119.84(18) . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C16 C14 C13 119.27(19) . . ?
C16 C14 C15 120.45(18) . . ?
C13 C14 C15 120.26(18) . . ?
O5 C15 O6 125.69(18) . . ?
O5 C15 C14 117.93(18) . . ?
O6 C15 C14 116.37(17) . . ?
C17 C16 C14 120.31(19) . . ?
C17 C16 H16 119.8 . . ?
C14 C16 H16 119.8 . . ?
C16 C17 C11 120.39(19) . . ?
C16 C17 H17 119.8 . . ?
C11 C17 H17 119.8 . . ?
O3 C18 O2 120.00(19) . . ?
O3 C18 C19 121.9(2) . . ?
O2 C18 C19 118.08(17) . . ?
C20 C19 C21 120.00(18) . 3_576 ?
C20 C19 C18 119.83(18) . . ?
C21 C19 C18 120.16(19) 3_576 . ?
C21 C20 C19 120.39(19) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C19 119.6(2) . 3_576 ?
C20 C21 H21 120.2 . . ?
C19 C21 H21 120.2 3_576 . ?
O7 C22 N3 126.2(3) . . ?
O7 C22 H22 116.9 . . ?
N3 C22 H22 116.9 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073

