# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_180620a
_database_code_depnum_ccdc_archive 'CCDC 1851859'
_audit_update_record             
;
2018-07-12 deposited with the CCDC.
2018-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Co3 N4 O16'
_chemical_formula_weight         965.54

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'
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'
Co Co -2.3653 3.6143 '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                   6.3974(5)
_cell_length_b                   13.7521(13)
_cell_length_c                   22.3408(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.473(2)
_cell_angle_gamma                90
_cell_volume                     1953.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1224
_cell_measurement_theta_min      3.8400
_cell_measurement_theta_max      71.2230

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             994
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.550
_shelx_estimated_absorpt_T_min   0.178
_shelx_estimated_absorpt_T_max   0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1779
_exptl_absorpt_correction_T_max  0.4184
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.1281
_diffrn_reflns_number            3380
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.781
_diffrn_reflns_theta_max         66.041
_diffrn_reflns_theta_full        66.041
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3380
_reflns_number_gt                2225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1341P)²+3.9380P] 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         3380
_refine_ls_number_parameters     286
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0996
_refine_ls_wR_factor_ref         0.2773
_refine_ls_wR_factor_gt          0.2436
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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 0.500000 0.500000 0.500000 0.0236(5) Uani 1 2 d S . P . .
Co2 Co 0.0162(2) 0.58599(10) 0.54411(6) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.4447(16) 0.4068(6) 0.8988(4) 0.040(3) Uani 0.77(7) 1 d . . P A 1
H1 H 0.347769 0.364071 0.901207 0.048 Uiso 0.77(7) 1 calc R U P A 1
N2 N 0.981(2) 0.7180(10) 0.7788(5) 0.060(3) Uani 0.764(19) 1 d D U P B 1
N1' N 0.6395(17) 0.3796(7) 0.8752(4) 0.039(3) Uani 0.23(7) 1 d . . P A 2
H1' H 0.734505 0.344764 0.895337 0.046 Uiso 0.23(7) 1 calc R U P A 2
N2' N 0.986(7) 0.705(3) 0.7725(17) 0.060(3) Uani 0.236(19) 1 d D . P B 2
O1 O 0.5436(10) 0.3483(5) 0.5084(3) 0.0349(16) Uani 1 1 d . . . . .
O2 O 0.8905(10) 0.3175(5) 0.5178(3) 0.0377(17) Uani 1 1 d . . . . .
O3 O 0.5777(10) 0.5174(5) 0.5962(3) 0.0382(17) Uani 1 1 d . . . . .
O4 O 0.9271(10) 0.5048(5) 0.6168(3) 0.0354(16) Uani 1 1 d . . . . .
O5 O 0.909(4) 0.6995(13) 0.6819(6) 0.139(7) Uani 0.764(19) 1 d D U P B 1
O5' O 1.123(10) 0.702(4) 0.6910(19) 0.139(7) Uani 0.236(19) 1 d D . P B 2
O6 O 0.2045(10) 0.4727(5) 0.5216(2) 0.0286(14) Uani 1 1 d . . . . .
O7 O -0.1841(11) 0.7056(5) 0.5643(3) 0.0436(18) Uani 1 1 d . . . . .
H7C H -0.185070 0.710662 0.602136 0.052 Uiso 1 1 d R U . . .
H7D H -0.309270 0.695443 0.548417 0.052 Uiso 1 1 d R U . . .
O8 O 0.2573(11) 0.6410(6) 0.6107(3) 0.0440(18) Uani 1 1 d . . . . .
H8B H 0.360060 0.601720 0.616788 0.053 Uiso 1 1 d R U . . .
H8C H 0.207120 0.651070 0.643848 0.053 Uiso 1 1 d R U . . .
C1 C 0.7028(15) 0.2948(6) 0.5218(4) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.6628(14) 0.1930(7) 0.5426(4) 0.027(2) Uani 1 1 d . . . . .
C3 C 0.4709(16) 0.1688(8) 0.5625(4) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.365935 0.215665 0.561767 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4330(16) 0.0755(7) 0.5834(4) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.306016 0.061571 0.598152 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5851(16) 0.0033(7) 0.5822(4) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.7751(16) 0.0258(8) 0.5606(4) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.876731 -0.022066 0.558599 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8124(16) 0.1206(7) 0.5419(4) 0.033(2) Uani 1 1 d . . . . .
H7A H 0.941318 0.135373 0.528605 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7440(17) 0.4988(7) 0.6311(4) 0.033(2) Uani 1 1 d . . . . .
C9 C 0.7151(15) 0.4696(7) 0.6945(4) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.5184(16) 0.4551(9) 0.7114(4) 0.042(3) Uani 1 1 d . . . . .
H10 H 0.401475 0.462476 0.682979 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4894(17) 0.4289(9) 0.7711(5) 0.047(3) Uani 1 1 d . . . . .
H11 H 0.354480 0.420156 0.781919 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6624(16) 0.4166(7) 0.8134(4) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.8624(17) 0.4320(8) 0.7965(5) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.979743 0.424735 0.824747 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8882(16) 0.4583(8) 0.7377(4) 0.037(2) Uani 1 1 d . . . . .
H14 H 1.022905 0.468422 0.726978 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6395(17) 0.3796(7) 0.8752(4) 0.039(3) Uani 0.77(7) 1 d . . P A 1
H15A H 0.648992 0.309198 0.874710 0.046 Uiso 0.77(7) 1 calc R U P A 1
H15B H 0.756746 0.403528 0.902535 0.046 Uiso 0.77(7) 1 calc R U P A 1
C16 C 0.849(3) 0.7191(11) 0.7290(6) 0.077(6) Uani 0.764(19) 1 d D U P B 1
H16 H 0.708619 0.735220 0.730643 0.093 Uiso 0.764(19) 1 calc R U P B 1
C17 C 1.206(3) 0.695(2) 0.7848(7) 0.068(5) Uani 0.764(19) 1 d D U P B 1
H17A H 1.232169 0.638194 0.809497 0.103 Uiso 0.764(19) 1 d R U P B 1
H17B H 1.284980 0.748770 0.803128 0.103 Uiso 0.764(19) 1 d R U P B 1
H17C H 1.248324 0.682899 0.745632 0.103 Uiso 0.764(19) 1 d R U P B 1
C18 C 0.892(3) 0.7439(16) 0.8350(7) 0.086(7) Uani 0.764(19) 1 d D U P B 1
H18A H 0.741076 0.743816 0.828241 0.129 Uiso 0.764(19) 1 d R U P B 1
H18B H 0.940457 0.807385 0.847886 0.129 Uiso 0.764(19) 1 d R U P B 1
H18C H 0.937886 0.697129 0.865615 0.129 Uiso 0.764(19) 1 d R U P B 1
C15' C 0.4447(16) 0.4068(6) 0.8988(4) 0.040(3) Uani 0.23(7) 1 d . . P A 2
H15C H 0.330011 0.391593 0.868017 0.048 Uiso 0.23(7) 1 calc R U P A 2
H15D H 0.429170 0.364585 0.932815 0.048 Uiso 0.23(7) 1 calc R U P A 2
C16' C 0.952(9) 0.704(4) 0.7125(17) 0.077(6) Uani 0.236(19) 1 d D . P B 2
H16' H 0.819836 0.705379 0.690217 0.093 Uiso 0.236(19) 1 calc R U P B 2
C17' C 1.200(8) 0.704(9) 0.804(2) 0.068(5) Uani 0.236(19) 1 d D . P B 2
H17D H 1.293702 0.735448 0.780046 0.103 Uiso 0.236(19) 1 d R U P B 2
H17E H 1.244326 0.637527 0.811518 0.103 Uiso 0.236(19) 1 d R U P B 2
H17F H 1.202548 0.737014 0.842298 0.103 Uiso 0.236(19) 1 d R U P B 2
C18' C 0.812(10) 0.709(5) 0.810(3) 0.086(7) Uani 0.236(19) 1 d D . P B 2
H18D H 0.827617 0.765314 0.835407 0.129 Uiso 0.236(19) 1 d R U P B 2
H18E H 0.816929 0.651426 0.834865 0.129 Uiso 0.236(19) 1 d R U P B 2
H18F H 0.679936 0.711431 0.785272 0.129 Uiso 0.236(19) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.038(6) . ?
Co1 O6 2.038(6) 3_666 ?
Co1 O1 2.110(7) . ?
Co1 O1 2.110(7) 3_666 ?
Co1 O3 2.164(6) . ?
Co1 O3 2.164(6) 3_666 ?
Co2 O2 2.053(7) 3_666 ?
Co2 O6 2.066(6) . ?
Co2 O6 2.081(6) 3_566 ?
Co2 O4 2.102(7) 1_455 ?
Co2 O8 2.157(7) . ?
Co2 O7 2.164(7) . ?
N1 C5 1.413(13) 2_656 ?
N1 C15 1.456(13) . ?
N1 H1 0.8600 . ?
N2 C16 1.320(9) . ?
N2 C17 1.463(9) . ?
N2 C18 1.481(9) . ?
N1' C15' 1.456(13) . ?
N1' C12 1.493(13) . ?
N1' H1' 0.8600 . ?
N2' C16' 1.334(10) . ?
N2' C18' 1.469(10) . ?
N2' C17' 1.471(10) . ?
O1 C1 1.264(10) . ?
O2 C1 1.254(11) . ?
O3 C8 1.272(11) . ?
O4 C8 1.251(12) . ?
O5 C16 1.191(9) . ?
O5' C16' 1.245(10) . ?
O7 H7C 0.8498 . ?
O7 H7D 0.8500 . ?
O8 H8B 0.8499 . ?
O8 H8C 0.8501 . ?
C1 C2 1.506(12) . ?
C2 C7 1.382(13) . ?
C2 C3 1.392(13) . ?
C3 C4 1.396(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(14) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(14) . ?
C6 C7 1.398(14) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.505(13) . ?
C9 C10 1.368(13) . ?
C9 C14 1.392(12) . ?
C10 C11 1.415(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(15) . ?
C12 C15 1.493(13) . ?
C13 C14 1.391(14) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' H16' 0.9300 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?

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
O6 Co1 O6 180.0 . 3_666 ?
O6 Co1 O1 85.1(2) . . ?
O6 Co1 O1 94.9(2) 3_666 . ?
O6 Co1 O1 94.9(2) . 3_666 ?
O6 Co1 O1 85.1(2) 3_666 3_666 ?
O1 Co1 O1 180.0(3) . 3_666 ?
O6 Co1 O3 84.3(2) . . ?
O6 Co1 O3 95.7(2) 3_666 . ?
O1 Co1 O3 90.4(3) . . ?
O1 Co1 O3 89.6(3) 3_666 . ?
O6 Co1 O3 95.7(2) . 3_666 ?
O6 Co1 O3 84.3(2) 3_666 3_666 ?
O1 Co1 O3 89.6(3) . 3_666 ?
O1 Co1 O3 90.4(3) 3_666 3_666 ?
O3 Co1 O3 180.0 . 3_666 ?
O2 Co2 O6 95.8(3) 3_666 . ?
O2 Co2 O6 90.1(3) 3_666 3_566 ?
O6 Co2 O6 84.5(3) . 3_566 ?
O2 Co2 O4 171.3(3) 3_666 1_455 ?
O6 Co2 O4 90.2(3) . 1_455 ?
O6 Co2 O4 96.7(3) 3_566 1_455 ?
O2 Co2 O8 89.9(3) 3_666 . ?
O6 Co2 O8 92.4(3) . . ?
O6 Co2 O8 176.8(3) 3_566 . ?
O4 Co2 O8 83.6(3) 1_455 . ?
O2 Co2 O7 82.7(3) 3_666 . ?
O6 Co2 O7 177.9(2) . . ?
O6 Co2 O7 94.1(3) 3_566 . ?
O4 Co2 O7 91.4(3) 1_455 . ?
O8 Co2 O7 89.1(3) . . ?
C5 N1 C15 120.0(9) 2_656 . ?
C5 N1 H1 120.0 2_656 . ?
C15 N1 H1 120.0 . . ?
C16 N2 C17 127.6(11) . . ?
C16 N2 C18 116.1(11) . . ?
C17 N2 C18 116.3(10) . . ?
C15' N1' C12 115.1(8) . . ?
C15' N1' H1' 122.4 . . ?
C12 N1' H1' 122.4 . . ?
C16' N2' C18' 121.7(15) . . ?
C16' N2' C17' 121.8(14) . . ?
C18' N2' C17' 116.5(14) . . ?
C1 O1 Co1 133.7(6) . . ?
C1 O2 Co2 124.2(6) . 3_666 ?
C8 O3 Co1 132.0(6) . . ?
C8 O4 Co2 125.1(6) . 1_655 ?
Co1 O6 Co2 120.0(3) . . ?
Co1 O6 Co2 118.6(3) . 3_566 ?
Co2 O6 Co2 95.5(3) . 3_566 ?
Co2 O7 H7C 109.9 . . ?
Co2 O7 H7D 109.9 . . ?
H7C O7 H7D 108.4 . . ?
Co2 O8 H8B 111.5 . . ?
Co2 O8 H8C 110.3 . . ?
H8B O8 H8C 109.1 . . ?
O2 C1 O1 126.2(9) . . ?
O2 C1 C2 116.8(8) . . ?
O1 C1 C2 117.0(9) . . ?
C7 C2 C3 117.9(9) . . ?
C7 C2 C1 121.6(9) . . ?
C3 C2 C1 120.5(8) . . ?
C2 C3 C4 121.3(9) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.2(10) . . ?
C4 C5 N1 123.1(10) . 2_646 ?
C6 C5 N1 117.7(9) . 2_646 ?
C5 C6 C7 119.7(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.8(9) . . ?
C2 C7 H7A 119.1 . . ?
C6 C7 H7A 119.1 . . ?
O4 C8 O3 125.0(9) . . ?
O4 C8 C9 118.4(8) . . ?
O3 C8 C9 116.6(9) . . ?
C10 C9 C14 118.6(9) . . ?
C10 C9 C8 120.8(8) . . ?
C14 C9 C8 120.6(9) . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.8(10) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.0(9) . . ?
C11 C12 C15 121.3(10) . . ?
C13 C12 C15 119.5(9) . . ?
C11 C12 N1' 121.3(10) . . ?
C13 C12 N1' 119.5(9) . . ?
C12 C13 C14 120.5(9) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.9(10) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
N1 C15 C12 115.1(8) . . ?
N1 C15 H15A 108.5 . . ?
C12 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C12 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
O5 C16 N2 120.0(14) . . ?
O5 C16 H16 120.0 . . ?
N2 C16 H16 120.0 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.7 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.2 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 110.1 . . ?
N2 C18 H18B 109.2 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.1 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C15' N1' 120.0(9) 2_656 . ?
C5 C15' H15C 107.3 2_656 . ?
N1' C15' H15C 107.3 . . ?
C5 C15' H15D 107.3 2_656 . ?
N1' C15' H15D 107.3 . . ?
H15C C15' H15D 106.9 . . ?
O5' C16' N2' 109.6(17) . . ?
O5' C16' H16' 125.2 . . ?
N2' C16' H16' 125.2 . . ?
N2' C17' H17D 108.8 . . ?
N2' C17' H17E 109.6 . . ?
H17D C17' H17E 109.5 . . ?
N2' C17' H17F 109.9 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
N2' C18' H18D 109.1 . . ?
N2' C18' H18E 109.1 . . ?
H18D C18' H18E 109.5 . . ?
N2' C18' H18F 110.2 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O2 C1 O1 -29.5(13) 3_666 . . . ?
Co2 O2 C1 C2 148.3(6) 3_666 . . . ?
Co1 O1 C1 O2 -21.6(14) . . . . ?
Co1 O1 C1 C2 160.6(6) . . . . ?
O2 C1 C2 C7 -16.8(12) . . . . ?
O1 C1 C2 C7 161.2(8) . . . . ?
O2 C1 C2 C3 164.2(8) . . . . ?
O1 C1 C2 C3 -17.9(12) . . . . ?
C7 C2 C3 C4 2.6(14) . . . . ?
C1 C2 C3 C4 -178.3(8) . . . . ?
C2 C3 C4 C5 -2.9(14) . . . . ?
C3 C4 C5 C6 0.7(14) . . . . ?
C3 C4 C5 N1 -178.3(9) . . . 2_646 ?
C4 C5 C6 C7 1.6(13) . . . . ?
N1 C5 C6 C7 -179.4(9) 2_646 . . . ?
C3 C2 C7 C6 -0.3(13) . . . . ?
C1 C2 C7 C6 -179.3(8) . . . . ?
C5 C6 C7 C2 -1.8(14) . . . . ?
Co2 O4 C8 O3 20.3(14) 1_655 . . . ?
Co2 O4 C8 C9 -158.4(7) 1_655 . . . ?
Co1 O3 C8 O4 32.7(15) . . . . ?
Co1 O3 C8 C9 -148.7(7) . . . . ?
O4 C8 C9 C10 -175.2(10) . . . . ?
O3 C8 C9 C10 6.1(15) . . . . ?
O4 C8 C9 C14 5.8(15) . . . . ?
O3 C8 C9 C14 -172.9(10) . . . . ?
C14 C9 C10 C11 -0.1(17) . . . . ?
C8 C9 C10 C11 -179.1(10) . . . . ?
C9 C10 C11 C12 -0.8(18) . . . . ?
C10 C11 C12 C13 1.3(17) . . . . ?
C10 C11 C12 C15 -173.9(10) . . . . ?
C10 C11 C12 N1' -173.9(10) . . . . ?
C15' N1' C12 C11 -32.0(14) . . . . ?
C15' N1' C12 C13 152.9(9) . . . . ?
C11 C12 C13 C14 -0.9(16) . . . . ?
C15 C12 C13 C14 174.4(10) . . . . ?
N1' C12 C13 C14 174.4(10) . . . . ?
C12 C13 C14 C9 0.0(17) . . . . ?
C10 C9 C14 C13 0.5(16) . . . . ?
C8 C9 C14 C13 179.5(10) . . . . ?
C5 N1 C15 C12 -73.4(11) 2_656 . . . ?
C11 C12 C15 N1 -32.0(14) . . . . ?
C13 C12 C15 N1 152.9(9) . . . . ?
C17 N2 C16 O5 0.2(7) . . . . ?
C18 N2 C16 O5 179.7(6) . . . . ?
C12 N1' C15' C5 -73.4(11) . . . 2_656 ?
C18' N2' C16' O5' 179.9(6) . . . . ?
C17' N2' C16' O5' 0.0(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
_geom_hbond_publ_flag
N1^a H1^a O7 0.86 2.57 3.380(11) 156.6 2_546 yes
O7 H7C O5^a 0.85 1.82 2.631(16) 158.1 1_455 yes
O7 H7C O5'^b 0.85 2.64 3.26(6) 131.1 1_455 yes
O7 H7D O1 0.85 1.95 2.763(9) 160.5 3_566 yes
O8 H8B O3 0.85 1.91 2.710(10) 157.0 . yes
O8 H8C O5^a 0.85 2.27 2.99(2) 142.0 1_455 yes
O8 H8C O5'^b 0.85 1.42 2.24(4) 159.7 1_455 yes
C15^a H15A^a O8 0.97 2.40 3.354(12) 167.0 2_646 yes

_refine_diff_density_max         1.535
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.140


_chemical_properties_physical    Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       catalysis
