# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2156145'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-05-20 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            'C31 H36 Co N4 O9'
_chemical_formula_weight         667.57

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.1212(3)
_cell_length_b                   10.9593(3)
_cell_length_c                   15.0495(4)
_cell_angle_alpha                99.2496(19)
_cell_angle_beta                 96.1945(17)
_cell_angle_gamma                107.9554(16)
_cell_volume                     1545.16(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4870
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.21

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.616
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            25224
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.391
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6099
_reflns_number_gt                3534
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0480P)²+0.1523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6099
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Co Co 0.37424(4) 0.60679(5) -0.04106(4) 0.03262(17) Uani 1 1 d . . . . .
O1 O 0.2543(4) 0.4609(4) 0.3662(3) 0.1079(14) Uani 1 1 d . . . . .
O2 O -0.5040(4) -0.1522(3) 0.5891(3) 0.0946(12) Uani 1 1 d . . . . .
O3 O 0.5707(2) 0.6926(2) -0.06522(17) 0.0410(7) Uani 1 1 d . . . . .
O4 O 0.6641(2) 0.5577(2) -0.01041(18) 0.0460(7) Uani 1 1 d . . . . .
O5 O 0.8791(3) 1.0912(2) -0.13692(19) 0.0509(7) Uani 1 1 d . . . . .
H5B H 0.910234 1.174627 -0.147301 0.079(15) Uiso 1 1 d R . . . .
O6 O 1.0959(3) 1.1079(3) -0.1605(2) 0.0745(10) Uani 1 1 d . . . . .
O7 O 1.2894(2) 0.7559(2) -0.09123(17) 0.0417(7) Uani 1 1 d . . . . .
O8 O 1.1566(2) 0.5956(2) -0.03804(17) 0.0404(7) Uani 1 1 d . . . . .
N1 N 0.4356(3) 0.7310(3) 0.0920(2) 0.0425(8) Uani 1 1 d . . . . .
N2 N 0.2393(3) 0.6360(4) 0.3168(2) 0.0630(11) Uani 1 1 d . . . . .
H2A H 0.183024 0.671867 0.293614 0.076 Uiso 1 1 calc R U . . .
N3 N -0.4641(3) -0.3351(4) 0.6121(2) 0.0594(10) Uani 1 1 d . . . . .
H3A H -0.401180 -0.369633 0.626152 0.071 Uiso 1 1 calc R U . . .
N4 N -0.6724(3) -0.5010(3) 0.8199(2) 0.0389(8) Uani 1 1 d . . . . .
C1 C 0.5045(4) 0.8596(4) 0.1010(3) 0.0580(12) Uani 1 1 d . . . . .
H1A H 0.529839 0.891100 0.049345 0.070 Uiso 1 1 calc R U . . .
C2 C 0.5390(5) 0.9463(5) 0.1830(4) 0.0757(15) Uani 1 1 d . . . . .
H2B H 0.585665 1.034952 0.186684 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5031(4) 0.8996(5) 0.2603(3) 0.0663(13) Uani 1 1 d . . . . .
H3B H 0.526560 0.956740 0.316789 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4325(4) 0.7681(5) 0.2532(3) 0.0518(11) Uani 1 1 d . . . . .
C5 C 0.4025(4) 0.6896(4) 0.1675(3) 0.0456(11) Uani 1 1 d . . . . .
H5A H 0.355346 0.600564 0.162042 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3893(4) 0.7115(5) 0.3349(3) 0.0678(14) Uani 1 1 d . . . . .
H6A H 0.443211 0.655261 0.348242 0.081 Uiso 1 1 calc R U . . .
H6B H 0.409378 0.781846 0.387768 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1824(5) 0.5179(5) 0.3327(3) 0.0574(12) Uani 1 1 d . . . . .
C8 C 0.0241(4) 0.4614(4) 0.3106(3) 0.0709(14) Uani 1 1 d . . . . .
H8A H -0.004696 0.465333 0.247797 0.085 Uiso 1 1 calc R U . . .
H8B H -0.014313 0.517098 0.349065 0.085 Uiso 1 1 calc R U . . .
C9 C -0.0425(5) 0.3210(5) 0.3220(3) 0.0804(16) Uani 1 1 d . . . . .
H9A H -0.137533 0.286552 0.287702 0.096 Uiso 1 1 calc R U . . .
H9B H 0.010425 0.268453 0.295398 0.096 Uiso 1 1 calc R U . . .
C10 C -0.0485(5) 0.3058(5) 0.4154(4) 0.0788(16) Uani 1 1 d . . . . .
H10A H -0.098542 0.360067 0.443507 0.095 Uiso 1 1 calc R U . . .
H10B H 0.046425 0.334975 0.449654 0.095 Uiso 1 1 calc R U . . .
C11 C -0.1243(5) 0.1601(5) 0.4193(4) 0.0880(17) Uani 1 1 d . . . . .
H11A H -0.217732 0.130184 0.382930 0.106 Uiso 1 1 calc R U . . .
H11B H -0.072193 0.106542 0.392977 0.106 Uiso 1 1 calc R U . . .
C12 C -0.1365(6) 0.1426(5) 0.5120(4) 0.0941(18) Uani 1 1 d . . . . .
H12A H -0.190086 0.195507 0.536958 0.113 Uiso 1 1 calc R U . . .
H12B H -0.042691 0.176754 0.548126 0.113 Uiso 1 1 calc R U . . .
C13 C -0.2060(5) 0.0009(5) 0.5243(4) 0.0795(16) Uani 1 1 d . . . . .
H13A H -0.301800 -0.033415 0.491074 0.095 Uiso 1 1 calc R U . . .
H13B H -0.154515 -0.053886 0.498862 0.095 Uiso 1 1 calc R U . . .
C14 C -0.2078(5) -0.0042(5) 0.6223(4) 0.0850(17) Uani 1 1 d . . . . .
H14A H -0.263061 0.047918 0.646048 0.102 Uiso 1 1 calc R U . . .
H14B H -0.112224 0.036247 0.655334 0.102 Uiso 1 1 calc R U . . .
C15 C -0.2658(5) -0.1382(5) 0.6419(4) 0.0860(17) Uani 1 1 d . . . . .
H15A H -0.244310 -0.131633 0.707197 0.103 Uiso 1 1 calc R U . . .
H15B H -0.216628 -0.192516 0.612707 0.103 Uiso 1 1 calc R U . . .
C16 C -0.4222(5) -0.2077(5) 0.6116(3) 0.0613(13) Uani 1 1 d . . . . .
C17 C -0.6102(4) -0.4187(4) 0.5902(3) 0.0649(13) Uani 1 1 d . . . . .
H17A H -0.624534 -0.478546 0.532309 0.078 Uiso 1 1 calc R U . . .
H17B H -0.669263 -0.364889 0.583027 0.078 Uiso 1 1 calc R U . . .
C18 C -0.6555(4) -0.4968(4) 0.6618(3) 0.0447(10) Uani 1 1 d . . . . .
C19 C -0.7197(4) -0.6296(4) 0.6401(3) 0.0590(12) Uani 1 1 d . . . . .
H19A H -0.735704 -0.674208 0.579840 0.071 Uiso 1 1 calc R U . . .
C20 C -0.7611(4) -0.6980(4) 0.7079(4) 0.0635(13) Uani 1 1 d . . . . .
H20A H -0.805688 -0.788358 0.693927 0.076 Uiso 1 1 calc R U . . .
C21 C -0.7348(4) -0.6295(4) 0.7958(3) 0.0489(11) Uani 1 1 d . . . . .
H21A H -0.762374 -0.675622 0.841138 0.059 Uiso 1 1 calc R U . . .
C22 C -0.6344(4) -0.4370(4) 0.7525(3) 0.0433(10) Uani 1 1 d . . . . .
H22A H -0.591091 -0.346517 0.768169 0.052 Uiso 1 1 calc R U . . .
C23 C 0.6716(3) 0.6535(3) -0.0468(2) 0.0255(8) Uani 1 1 d . . . . .
C24 C 0.8107(3) 0.7279(3) -0.0700(2) 0.0245(8) Uani 1 1 d . . . . .
C25 C 0.8301(3) 0.8469(3) -0.0959(2) 0.0282(8) Uani 1 1 d . . . . .
H25A H 0.755568 0.879479 -0.101152 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9606(3) 0.9183(3) -0.1142(2) 0.0279(8) Uani 1 1 d . . . . .
C27 C 1.0706(3) 0.8687(3) -0.1068(2) 0.0317(9) Uani 1 1 d . . . . .
H27A H 1.157650 0.915926 -0.119274 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0532(3) 0.7505(3) -0.0812(2) 0.0271(8) Uani 1 1 d . . . . .
C29 C 0.9221(3) 0.6800(3) -0.0628(2) 0.0282(8) Uani 1 1 d . . . . .
H29A H 0.909481 0.599961 -0.045540 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9869(4) 1.0478(3) -0.1398(3) 0.0392(10) Uani 1 1 d . . . . .
C31 C 1.1744(3) 0.6988(3) -0.0702(2) 0.0319(9) Uani 1 1 d . . . . .
O9 O 0.9365(2) 1.3481(2) -0.13839(18) 0.0538(8) Uani 1 1 d . . . . .
H9C H 0.889416 1.358894 -0.096080 0.065 Uiso 1 1 d R U . . .
H9D H 1.019886 1.402374 -0.123850 0.065 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
Co O4 2.021(2) 2_665 ?
Co O3 2.021(2) . ?
Co N1 2.140(3) . ?
Co N4 2.155(3) 1_664 ?
Co O8 2.174(2) 1_455 ?
Co O7 2.258(2) 1_455 ?
O1 C7 1.215(5) . ?
O2 C16 1.219(5) . ?
O3 C23 1.245(3) . ?
O4 C23 1.246(3) . ?
O5 C30 1.320(4) . ?
O5 H5B 0.9157 . ?
O6 C30 1.200(4) . ?
O7 C31 1.242(4) . ?
O8 C31 1.270(4) . ?
N1 C5 1.329(5) . ?
N1 C1 1.343(5) . ?
N2 C7 1.318(5) . ?
N2 C6 1.458(5) . ?
N2 H2A 0.8600 . ?
N3 C16 1.329(5) . ?
N3 C17 1.448(5) . ?
N3 H3A 0.8600 . ?
N4 C21 1.324(4) . ?
N4 C22 1.348(4) . ?
C1 C2 1.368(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.376(5) . ?
C4 C6 1.509(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.506(6) . ?
C8 C9 1.523(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.448(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.558(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.450(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.545(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.488(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.494(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.510(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.504(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.366(5) . ?
C18 C22 1.380(5) . ?
C19 C20 1.387(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.503(4) . ?
C24 C25 1.383(4) . ?
C24 C29 1.384(4) . ?
C25 C26 1.394(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.383(4) . ?
C26 C30 1.483(4) . ?
C27 C28 1.375(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.396(4) . ?
C28 C31 1.506(4) . ?
C29 H29A 0.9300 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co O3 118.30(9) 2_665 . ?
O4 Co N1 92.56(11) 2_665 . ?
O3 Co N1 88.08(11) . . ?
O4 Co N4 92.89(11) 2_665 1_664 ?
O3 Co N4 86.71(10) . 1_664 ?
N1 Co N4 173.79(11) . 1_664 ?
O4 Co O8 88.86(9) 2_665 1_455 ?
O3 Co O8 152.83(9) . 1_455 ?
N1 Co O8 89.92(10) . 1_455 ?
N4 Co O8 93.16(10) 1_664 1_455 ?
O4 Co O7 147.80(9) 2_665 1_455 ?
O3 Co O7 93.89(8) . 1_455 ?
N1 Co O7 88.79(11) . 1_455 ?
N4 Co O7 88.20(10) 1_664 1_455 ?
O8 Co O7 58.96(8) 1_455 1_455 ?
C23 O3 Co 124.0(2) . . ?
C23 O4 Co 172.7(2) . 2_665 ?
C30 O5 H5B 105.9 . . ?
C31 O7 Co 88.6(2) . 1_655 ?
C31 O8 Co 91.75(18) . 1_655 ?
C5 N1 C1 116.8(4) . . ?
C5 N1 Co 123.5(3) . . ?
C1 N1 Co 119.6(3) . . ?
C7 N2 C6 125.8(4) . . ?
C7 N2 H2A 117.1 . . ?
C6 N2 H2A 117.1 . . ?
C16 N3 C17 123.5(4) . . ?
C16 N3 H3A 118.3 . . ?
C17 N3 H3A 118.3 . . ?
C21 N4 C22 116.7(4) . . ?
C21 N4 Co 123.7(3) . 1_446 ?
C22 N4 Co 119.6(3) . 1_446 ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2B 120.6 . . ?
C3 C2 H2B 120.6 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3B 120.1 . . ?
C2 C3 H3B 120.1 . . ?
C5 C4 C3 116.7(4) . . ?
C5 C4 C6 121.1(4) . . ?
C3 C4 C6 122.2(5) . . ?
N1 C5 C4 125.1(4) . . ?
N1 C5 H5A 117.4 . . ?
C4 C5 H5A 117.4 . . ?
N2 C6 C4 110.3(3) . . ?
N2 C6 H6A 109.6 . . ?
C4 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C4 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 N2 121.3(4) . . ?
O1 C7 C8 122.6(4) . . ?
N2 C7 C8 116.0(4) . . ?
C7 C8 C9 116.6(4) . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 115.0(5) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 111.0(5) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 112.2(5) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 116.6(5) . . ?
C11 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
C11 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C12 111.3(5) . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 115.4(5) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 116.6(4) . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C16 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
O2 C16 N3 122.4(5) . . ?
O2 C16 C15 123.2(5) . . ?
N3 C16 C15 114.4(4) . . ?
N3 C17 C18 113.2(3) . . ?
N3 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
N3 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C22 116.9(4) . . ?
C19 C18 C17 121.8(4) . . ?
C22 C18 C17 121.3(4) . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 118.3(4) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
N4 C21 C20 123.7(4) . . ?
N4 C21 H21A 118.2 . . ?
C20 C21 H21A 118.2 . . ?
N4 C22 C18 124.3(4) . . ?
N4 C22 H22A 117.8 . . ?
C18 C22 H22A 117.8 . . ?
O3 C23 O4 124.2(3) . . ?
O3 C23 C24 117.2(3) . . ?
O4 C23 C24 118.6(3) . . ?
C25 C24 C29 119.3(3) . . ?
C25 C24 C23 120.4(3) . . ?
C29 C24 C23 120.3(3) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 C30 118.4(3) . . ?
C25 C26 C30 122.1(3) . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 C31 120.9(3) . . ?
C29 C28 C31 120.0(3) . . ?
C24 C29 C28 120.8(3) . . ?
C24 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
O6 C30 O5 123.1(3) . . ?
O6 C30 C26 123.4(3) . . ?
O5 C30 C26 113.5(3) . . ?
O7 C31 O8 120.6(3) . . ?
O7 C31 C28 121.0(3) . . ?
O8 C31 C28 118.4(3) . . ?
H9C O9 H9D 110.1 . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2156148'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-05-20 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            'C21 H30 Co1.50 N2 O12'
_chemical_formula_weight         590.86

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.1660(12)
_cell_length_b                   10.6958(12)
_cell_length_c                   11.4013(13)
_cell_angle_alpha                95.187(3)
_cell_angle_beta                 93.313(3)
_cell_angle_gamma                93.016(2)
_cell_volume                     1230.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6524
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.41

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             613
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.090
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            15397
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.797
_diffrn_reflns_theta_max         28.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6176
_reflns_number_gt                4755
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0466P)²+1.2090P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6176
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.41937(3) 0.69947(3) 0.70596(3) 0.00752(10) Uani 1 1 d . . . . .
Co2 Co 1.000000 0.000000 0.500000 0.00730(12) Uani 1 2 d S . P . .
O1 O 0.1252(2) 1.04061(19) 0.88789(17) 0.0172(4) Uani 1 1 d . . . . .
O2 O 0.59631(18) 0.61633(17) 0.72331(16) 0.0099(4) Uani 1 1 d . . . . .
O3 O 0.72797(18) 0.78457(17) 0.69726(17) 0.0119(4) Uani 1 1 d . . . . .
O4 O 1.21255(17) 0.73186(17) 0.67338(16) 0.0093(4) Uani 1 1 d . . . . .
O5 O 1.28272(18) 0.54111(17) 0.67278(17) 0.0108(4) Uani 1 1 d . . . . .
O6 O 0.97641(18) 0.17998(17) 0.57431(17) 0.0113(4) Uani 1 1 d . . . . .
O7 O 0.75879(18) 0.18686(17) 0.59471(16) 0.0105(4) Uani 1 1 d . . . . .
O8 O 0.5109(2) 0.88464(19) 0.74648(18) 0.0119(4) Uani 1 1 d . . . . .
O9 O 0.44063(19) 0.71975(19) 0.52982(17) 0.0152(4) Uani 1 1 d . . . . .
H9C H 0.517183 0.711684 0.504807 0.018 Uiso 1 1 d R U . . .
H9D H 0.399473 0.782604 0.510297 0.023 Uiso 1 1 d R U . . .
O10 O 0.92982(19) 0.05750(18) 0.33928(16) 0.0139(4) Uani 1 1 d . . . . .
H10C H 0.875106 0.113850 0.352001 0.017 Uiso 1 1 d R U . . .
H10D H 0.891626 -0.005110 0.297191 0.021 Uiso 1 1 d R U . . .
O11 O 0.80439(18) -0.05696(18) 0.53338(17) 0.0118(4) Uani 1 1 d . . . . .
H11C H 0.804028 -0.086968 0.599901 0.018 Uiso 1 1 d R U . . .
H11D H 0.756978 0.006212 0.534201 0.018 Uiso 1 1 d R U . . .
N1 N 0.3766(2) 0.7077(2) 0.88832(19) 0.0095(4) Uani 1 1 d . . . . .
N2 N 0.2705(2) 1.0570(2) 1.0458(2) 0.0147(5) Uani 1 1 d . . . . .
H2A H 0.336796 1.099133 1.083313 0.018 Uiso 1 1 calc R U . . .
C1 C 0.3916(3) 0.6135(3) 0.9571(2) 0.0125(5) Uani 1 1 d . . . . .
H1A H 0.426695 0.540083 0.925688 0.015 Uiso 1 1 calc R U . . .
C2 C 0.3568(3) 0.6214(3) 1.0731(3) 0.0173(6) Uani 1 1 d . . . . .
H2B H 0.370464 0.555421 1.119308 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3013(3) 0.7291(3) 1.1190(2) 0.0150(6) Uani 1 1 d . . . . .
H3A H 0.277092 0.736072 1.196637 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2820(3) 0.8267(3) 1.0486(2) 0.0123(5) Uani 1 1 d . . . . .
C5 C 0.3224(3) 0.8114(3) 0.9340(2) 0.0117(5) Uani 1 1 d . . . . .
H5A H 0.311285 0.876726 0.886384 0.014 Uiso 1 1 calc R U . . .
C6 C 0.2170(3) 0.9446(3) 1.0933(2) 0.0162(6) Uani 1 1 d . . . . .
H6A H 0.123029 0.934237 1.072123 0.019 Uiso 1 1 calc R U . . .
H6B H 0.228710 0.955572 1.178742 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2204(3) 1.0971(3) 0.9459(2) 0.0137(6) Uani 1 1 d . . . . .
C8 C 0.2891(3) 1.2140(3) 0.9064(3) 0.0179(6) Uani 1 1 d . . . . .
H8A H 0.339869 1.190493 0.839211 0.021 Uiso 1 1 calc R U . . .
H8B H 0.349891 1.252452 0.969770 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1903(3) 1.3091(3) 0.8725(3) 0.0164(6) Uani 1 1 d . . . . .
H9B H 0.127173 1.269035 0.811743 0.020 Uiso 1 1 calc R U . . .
H9A H 0.236824 1.378013 0.839609 0.020 Uiso 1 1 calc R U . . .
C10 C 0.1161(3) 1.3615(3) 0.9770(3) 0.0164(6) Uani 1 1 d . . . . .
H10B H 0.058149 1.295122 1.001561 0.020 Uiso 1 1 calc R U . . .
H10A H 0.179126 1.389029 1.042572 0.020 Uiso 1 1 calc R U . . .
C11 C 0.0347(3) 1.4713(3) 0.9476(2) 0.0151(6) Uani 1 1 d . . . . .
H11A H 0.092208 1.535761 0.919239 0.023 Uiso 1 1 calc R U . . .
H11B H -0.030827 1.442562 0.884390 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7056(3) 0.6679(2) 0.7006(2) 0.0083(5) Uani 1 1 d . . . . .
C13 C 0.8166(2) 0.5841(2) 0.6755(2) 0.0075(5) Uani 1 1 d . . . . .
C14 C 0.9451(3) 0.6366(2) 0.6788(2) 0.0087(5) Uani 1 1 d . . . . .
H14A H 0.961253 0.722944 0.695337 0.010 Uiso 1 1 calc R U . . .
C15 C 1.0496(2) 0.5601(2) 0.6573(2) 0.0077(5) Uani 1 1 d . . . . .
C16 C 1.0240(3) 0.4319(2) 0.6298(2) 0.0084(5) Uani 1 1 d . . . . .
H16A H 1.093513 0.380921 0.614409 0.010 Uiso 1 1 calc R U . . .
C17 C 0.8953(3) 0.3780(2) 0.6250(2) 0.0082(5) Uani 1 1 d . . . . .
C18 C 0.7925(3) 0.4548(2) 0.6494(2) 0.0094(5) Uani 1 1 d . . . . .
H18A H 0.706726 0.419638 0.648333 0.011 Uiso 1 1 calc R U . . .
C19 C 1.1885(3) 0.6136(2) 0.6672(2) 0.0083(5) Uani 1 1 d . . . . .
C20 C 0.8745(3) 0.2376(2) 0.5951(2) 0.0092(5) Uani 1 1 d . . . . .
C21 C 0.4703(3) 0.9861(3) 0.6807(3) 0.0201(6) Uani 1 1 d . . . . .
H21A H 0.520887 1.062020 0.709990 0.030 Uiso 1 1 calc R U . . .
H21B H 0.484794 0.966490 0.598827 0.030 Uiso 1 1 calc R U . . .
H21C H 0.378287 0.997589 0.689532 0.030 Uiso 1 1 calc R U . . .
O12 O 0.6482(2) 0.7154(2) 0.3954(2) 0.0369(6) Uani 1 1 d . . . . .
H12B H 0.719093 0.721335 0.439278 0.044 Uiso 1 1 d R U . . .
H12A H 0.663683 0.660525 0.340018 0.044 Uiso 1 1 d R U . . .
H8C H 0.571(4) 0.861(4) 0.729(4) 0.032(12) Uiso 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 O2 2.0553(18) . ?
Co1 O9 2.0618(19) . ?
Co1 O5 2.1254(19) 1_455 ?
Co1 O8 2.143(2) . ?
Co1 N1 2.144(2) . ?
Co1 O4 2.1652(18) 1_455 ?
Co1 C19 2.476(3) 1_455 ?
Co2 O6 2.0635(18) . ?
Co2 O6 2.0635(18) 2_756 ?
Co2 O10 2.0842(19) 2_756 ?
Co2 O10 2.0842(19) . ?
Co2 O11 2.1148(18) 2_756 ?
Co2 O11 2.1148(18) . ?
O1 C7 1.237(3) . ?
O2 C12 1.265(3) . ?
O3 C12 1.261(3) . ?
O4 C19 1.271(3) . ?
O5 C19 1.266(3) . ?
O6 C20 1.257(3) . ?
O7 C20 1.269(3) . ?
O8 C21 1.438(3) . ?
O8 H8C 0.70(4) . ?
O9 H9C 0.8501 . ?
O9 H9D 0.8499 . ?
O10 H10C 0.8500 . ?
O10 H10D 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
N1 C1 1.341(3) . ?
N1 C5 1.341(3) . ?
N2 C7 1.336(4) . ?
N2 C6 1.456(4) . ?
N2 H2A 0.8600 . ?
C1 C2 1.385(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(4) . ?
C4 C6 1.516(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.517(4) . ?
C8 C9 1.525(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.527(4) . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.523(4) . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C11 C11 1.521(5) 2_587 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.502(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.394(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.387(4) . ?
C15 C19 1.489(4) . ?
C16 C17 1.397(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(4) . ?
C17 C20 1.511(4) . ?
C18 H18A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O12 H12B 0.8500 . ?
O12 H12A 0.8498 . ?

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
O2 Co1 O9 92.31(8) . . ?
O2 Co1 O5 102.12(7) . 1_455 ?
O9 Co1 O5 94.31(8) . 1_455 ?
O2 Co1 O8 92.57(8) . . ?
O9 Co1 O8 88.41(8) . . ?
O5 Co1 O8 164.93(8) 1_455 . ?
O2 Co1 N1 96.82(8) . . ?
O9 Co1 N1 169.65(8) . . ?
O5 Co1 N1 88.55(8) 1_455 . ?
O8 Co1 N1 86.33(8) . . ?
O2 Co1 O4 163.55(7) . 1_455 ?
O9 Co1 O4 87.21(7) . 1_455 ?
O5 Co1 O4 61.56(7) 1_455 1_455 ?
O8 Co1 O4 103.86(8) . 1_455 ?
N1 Co1 O4 85.42(8) . 1_455 ?
O2 Co1 C19 132.87(8) . 1_455 ?
O9 Co1 C19 92.33(8) . 1_455 ?
O5 Co1 C19 30.75(8) 1_455 1_455 ?
O8 Co1 C19 134.43(8) . 1_455 ?
N1 Co1 C19 85.04(8) . 1_455 ?
O4 Co1 C19 30.87(8) 1_455 1_455 ?
O6 Co2 O6 180.0 . 2_756 ?
O6 Co2 O10 92.19(7) . 2_756 ?
O6 Co2 O10 87.81(7) 2_756 2_756 ?
O6 Co2 O10 87.81(7) . . ?
O6 Co2 O10 92.19(7) 2_756 . ?
O10 Co2 O10 180.0 2_756 . ?
O6 Co2 O11 88.73(7) . 2_756 ?
O6 Co2 O11 91.27(7) 2_756 2_756 ?
O10 Co2 O11 89.07(8) 2_756 2_756 ?
O10 Co2 O11 90.93(8) . 2_756 ?
O6 Co2 O11 91.27(7) . . ?
O6 Co2 O11 88.73(7) 2_756 . ?
O10 Co2 O11 90.93(8) 2_756 . ?
O10 Co2 O11 89.07(8) . . ?
O11 Co2 O11 180.0 2_756 . ?
C12 O2 Co1 123.65(17) . . ?
C19 O4 Co1 88.18(15) . 1_655 ?
C19 O5 Co1 90.09(15) . 1_655 ?
C20 O6 Co2 131.38(17) . . ?
C21 O8 Co1 120.19(18) . . ?
C21 O8 H8C 113(3) . . ?
Co1 O8 H8C 89(3) . . ?
Co1 O9 H9C 117.1 . . ?
Co1 O9 H9D 109.3 . . ?
H9C O9 H9D 117.3 . . ?
Co2 O10 H10C 109.2 . . ?
Co2 O10 H10D 109.3 . . ?
H10C O10 H10D 109.6 . . ?
Co2 O11 H11C 109.4 . . ?
Co2 O11 H11D 109.3 . . ?
H11C O11 H11D 109.5 . . ?
C1 N1 C5 118.0(2) . . ?
C1 N1 Co1 124.69(19) . . ?
C5 N1 Co1 117.18(18) . . ?
C7 N2 C6 122.3(2) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2B 120.5 . . ?
C1 C2 H2B 120.5 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C6 121.6(2) . . ?
C5 C4 C6 120.9(2) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 112.8(2) . . ?
N2 C6 H6A 109.0 . . ?
C4 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 121.9(3) . . ?
O1 C7 C8 122.0(3) . . ?
N2 C7 C8 116.0(3) . . ?
C7 C8 C9 111.5(2) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 112.7(2) . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
H9B C9 H9A 107.8 . . ?
C11 C10 C9 112.4(2) . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
H10B C10 H10A 107.8 . . ?
C11 C11 C10 113.1(3) 2_587 . ?
C11 C11 H11A 108.9 2_587 . ?
C10 C11 H11A 108.9 . . ?
C11 C11 H11B 108.9 2_587 . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
O3 C12 O2 124.7(2) . . ?
O3 C12 C13 117.6(2) . . ?
O2 C12 C13 117.7(2) . . ?
C14 C13 C18 119.8(2) . . ?
C14 C13 C12 119.4(2) . . ?
C18 C13 C12 120.8(2) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 C19 119.6(2) . . ?
C14 C15 C19 121.0(2) . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C20 122.7(2) . . ?
C16 C17 C20 118.3(2) . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H18A 119.7 . . ?
C13 C18 H18A 119.7 . . ?
O5 C19 O4 119.9(2) . . ?
O5 C19 C15 119.9(2) . . ?
O4 C19 C15 120.2(2) . . ?
O5 C19 Co1 59.16(13) . 1_655 ?
O4 C19 Co1 60.95(13) . 1_655 ?
C15 C19 Co1 174.01(18) . 1_655 ?
O6 C20 O7 125.2(2) . . ?
O6 C20 C17 115.9(2) . . ?
O7 C20 C17 118.9(2) . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H12B O12 H12A 103.2 . . ?

_refine_diff_density_max         1.699
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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 2156146'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-05-20 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         ?
_chemical_formula_sum            'C62 H94 Co2 N8 O29'
_chemical_formula_weight         1533.31

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   15.0213(15)
_cell_length_b                   15.7466(15)
_cell_length_c                   16.7676(16)
_cell_angle_alpha                88.056(5)
_cell_angle_beta                 70.721(4)
_cell_angle_gamma                86.869(5)
_cell_volume                     3737.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9747
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(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            54213
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.583
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             14499
_reflns_number_gt                9470
_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)+(0.0842P)²+1.7868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14499
_refine_ls_number_parameters     945
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.74644(3) 0.75305(2) 0.76759(3) 0.02806(13) Uani 1 1 d . . . . .
Co2 Co 0.24749(3) 0.74869(2) 0.76356(3) 0.02913(13) Uani 1 1 d . . . . .
O1 O 0.3803(2) 0.81516(18) 0.93509(17) 0.0615(8) Uani 1 1 d . . . . .
O2 O 1.1018(2) 0.6525(2) 0.59447(18) 0.0698(9) Uani 1 1 d . . . . .
O3 O -0.1155(2) 0.6396(2) 0.93843(18) 0.0644(8) Uani 1 1 d . . . . .
O4 O 0.6016(2) 0.8540(2) 0.60547(18) 0.0676(8) Uani 1 1 d . . . . .
O5 O 0.65857(15) 0.65453(12) 0.78010(14) 0.0357(5) Uani 1 1 d . . . . .
O6 O 0.75351(18) 0.53803(14) 0.76140(18) 0.0522(7) Uani 1 1 d . . . . .
O7 O 0.63414(19) 0.26986(15) 0.71366(17) 0.0477(7) Uani 1 1 d . . . . .
O8 O 0.48326(18) 0.25825(14) 0.72578(17) 0.0490(7) Uani 1 1 d . . . . .
O9 O 0.34785(16) 0.65131(13) 0.75899(15) 0.0377(6) Uani 1 1 d . . . . .
O10 O 0.2896(2) 0.53427(15) 0.7313(2) 0.0611(8) Uani 1 1 d . . . . .
O11 O 0.14727(15) 0.84568(13) 0.76700(15) 0.0371(5) Uani 1 1 d . . . . .
O12 O 0.22104(19) 0.96357(15) 0.7699(2) 0.0590(8) Uani 1 1 d . . . . .
O13 O 0.0455(2) 1.24604(14) 0.74806(17) 0.0544(7) Uani 1 1 d . . . . .
O14 O -0.1030(2) 1.23855(17) 0.7505(2) 0.0603(8) Uani 1 1 d . . . . .
O15 O -0.2491(2) 0.97037(15) 0.7540(2) 0.0660(9) Uani 1 1 d . . . . .
O16 O -0.16421(16) 0.85074(13) 0.75311(15) 0.0388(6) Uani 1 1 d . . . . .
O17 O 0.85171(18) 0.66709(16) 0.78646(17) 0.0391(6) Uani 1 1 d . . . . .
O18 O 0.64193(19) 0.84024(16) 0.74983(18) 0.0399(6) Uani 1 1 d . . . . .
O19 O 0.33787(19) 0.83284(17) 0.78911(18) 0.0406(6) Uani 1 1 d . . . . .
O20 O 0.1610(2) 0.65924(17) 0.73479(18) 0.0403(6) Uani 1 1 d . . . . .
N1 N 0.68354(19) 0.78348(16) 0.89957(17) 0.0343(6) Uani 1 1 d . . . . .
N2 N 0.3825(3) 0.8393(3) 1.0634(2) 0.0775(12) Uani 1 1 d . . . . .
H2A H 0.3627 0.8703 1.1076 0.093 Uiso 1 1 calc DR U . . .
N3 N 0.80853(19) 0.72379(16) 0.63529(16) 0.0341(6) Uani 1 1 d . . . . .
N4 N 1.1111(2) 0.6627(2) 0.45983(19) 0.0483(8) Uani 1 1 d . . . . .
H4A H 1.1329 0.6412 0.4103 0.058 Uiso 1 1 calc R U . . .
N5 N 0.1747(2) 0.71653(16) 0.89473(17) 0.0364(6) Uani 1 1 d . . . . .
N6 N -0.1395(2) 0.6757(3) 1.0690(2) 0.0736(12) Uani 1 1 d . . . . .
H6A H -0.1664 0.6649 1.1219 0.088 Uiso 1 1 calc R U . . .
N7 N 0.31656(19) 0.77775(16) 0.63198(17) 0.0352(6) Uani 1 1 d . . . . .
N8 N 0.6196(2) 0.8477(2) 0.46918(19) 0.0495(8) Uani 1 1 d . . . . .
H8A H 0.6409 0.8709 0.4198 0.059 Uiso 1 1 calc R U . . .
C1 C 0.7323(3) 0.8123(2) 0.9460(2) 0.0442(9) Uani 1 1 d . . . . .
H1A H 0.7959 0.8222 0.9197 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6928(3) 0.8278(3) 1.0307(2) 0.0561(11) Uani 1 1 d . . . . .
H2B H 0.7288 0.8480 1.0611 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5988(3) 0.8131(3) 1.0699(2) 0.0557(11) Uani 1 1 d . . . . .
H3A H 0.5704 0.8233 1.1272 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5472(3) 0.7831(3) 1.0237(2) 0.0489(10) Uani 1 1 d . . . . .
C5 C 0.5932(3) 0.7697(2) 0.9385(2) 0.0407(8) Uani 1 1 d . . . . .
H5A H 0.5586 0.7498 0.9067 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4434(3) 0.7658(3) 1.0627(3) 0.0699(13) Uani 1 1 d . . . . .
H6B H 0.4282 0.7213 1.0313 0.084 Uiso 1 1 calc R U . . .
H6C H 0.4314 0.7451 1.1202 0.084 Uiso 1 1 calc R U . . .
C7 C 0.3561(3) 0.8606(3) 0.9967(3) 0.0544(10) Uani 1 1 d . . . . .
C8 C 0.2917(3) 0.9386(3) 1.0025(4) 0.0813(16) Uani 1 1 d . . . . .
H8B H 0.3186 0.9759 0.9542 0.098 Uiso 1 1 calc R U . . .
H8C H 0.2860 0.9693 1.0533 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1947(3) 0.9139(3) 1.0044(3) 0.0566(11) Uani 1 1 d . . . . .
H9A H 0.2018 0.8784 0.9564 0.068 Uiso 1 1 calc R U . . .
H9B H 0.1664 0.8805 1.0553 0.068 Uiso 1 1 calc R U . . .
C10 C 0.1288(3) 0.9893(2) 1.0022(3) 0.0543(10) Uani 1 1 d . . . . .
H10A H 0.1577 1.0237 0.9522 0.065 Uiso 1 1 calc R U . . .
H10B H 0.1199 1.0239 1.0512 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0333(3) 0.9629(2) 1.0016(2) 0.0481(9) Uani 1 1 d . . . . .
H11A H 0.0427 0.9274 0.9531 0.072 Uiso 1 1 calc R U . . .
H11B H 0.0045 0.9289 1.0520 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7593(3) 0.6970(2) 0.5883(2) 0.0402(8) Uani 1 1 d . . . . .
H12A H 0.6953 0.6881 0.6143 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7990(3) 0.6819(2) 0.5033(2) 0.0484(9) Uani 1 1 d . . . . .
H13A H 0.7628 0.6632 0.4725 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8933(3) 0.6949(2) 0.4650(2) 0.0489(9) Uani 1 1 d . . . . .
H14A H 0.9217 0.6849 0.4076 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9462(3) 0.7230(2) 0.5116(2) 0.0401(8) Uani 1 1 d . . . . .
C16 C 0.9001(2) 0.73569(19) 0.5964(2) 0.0354(8) Uani 1 1 d . . . . .
H16A H 0.9350 0.7537 0.6288 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0492(3) 0.7398(2) 0.4726(2) 0.0486(9) Uani 1 1 d . . . . .
H17A H 1.0591 0.7686 0.4185 0.058 Uiso 1 1 calc R U . . .
H17B H 1.0668 0.7778 0.5087 0.058 Uiso 1 1 calc R U . . .
C18 C 1.1343(3) 0.6253(2) 0.5225(3) 0.0465(9) Uani 1 1 d . . . . .
C19 C 1.2044(3) 0.5508(3) 0.5011(3) 0.0567(11) Uani 1 1 d . . . . .
H19A H 1.2121 0.5312 0.4449 0.068 Uiso 1 1 calc R U . . .
H19B H 1.1820 0.5044 0.5410 0.068 Uiso 1 1 calc R U . . .
C20 C 1.2991(3) 0.5788(2) 0.5049(3) 0.0492(9) Uani 1 1 d . . . . .
H20A H 1.3234 0.6212 0.4607 0.059 Uiso 1 1 calc R U . . .
H20B H 1.2884 0.6055 0.5587 0.059 Uiso 1 1 calc R U . . .
C21 C 1.3730(3) 0.5066(2) 0.4945(2) 0.0480(9) Uani 1 1 d . . . . .
H21A H 1.3479 0.4628 0.5369 0.058 Uiso 1 1 calc R U . . .
H21B H 1.3864 0.4816 0.4394 0.058 Uiso 1 1 calc R U . . .
C22 C 1.4635(2) 0.5359(2) 0.5028(2) 0.0455(9) Uani 1 1 d . . . . .
H22A H 1.4493 0.5637 0.5566 0.068 Uiso 1 1 calc R U . . .
H22B H 1.4900 0.5775 0.4584 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2189(3) 0.6810(2) 0.9453(2) 0.0471(9) Uani 1 1 d . . . . .
H23A H 0.2839 0.6704 0.9238 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1720(3) 0.6594(3) 1.0283(3) 0.0629(12) Uani 1 1 d . . . . .
H24A H 0.2047 0.6339 1.0619 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0759(3) 0.6761(3) 1.0610(3) 0.0606(12) Uani 1 1 d . . . . .
H25A H 0.0429 0.6611 1.1166 0.073 Uiso 1 1 calc R U . . .
C26 C 0.0291(3) 0.7151(2) 1.0103(2) 0.0476(10) Uani 1 1 d . . . . .
C27 C 0.0815(3) 0.7332(2) 0.9280(2) 0.0408(8) Uani 1 1 d . . . . .
H27A H 0.0503 0.7586 0.8932 0.049 Uiso 1 1 calc R U . . .
C28 C -0.0744(3) 0.7441(3) 1.0443(3) 0.0686(13) Uani 1 1 d . . . . .
H28A H -0.0840 0.7796 1.0929 0.082 Uiso 1 1 calc R U . . .
H28B H -0.0896 0.7790 1.0013 0.082 Uiso 1 1 calc R U . . .
C29 C -0.1586(3) 0.6298(3) 1.0136(3) 0.0515(10) Uani 1 1 d . . . . .
C30 C -0.2373(4) 0.5698(4) 1.0456(4) 0.097(2) Uani 1 1 d . . . . .
H30A H -0.2097 0.5124 1.0437 0.117 Uiso 1 1 calc R U . . .
H30B H -0.2712 0.5823 1.1043 0.117 Uiso 1 1 calc R U . . .
C31 C -0.3046(3) 0.5714(3) 1.0007(3) 0.0552(11) Uani 1 1 d . . . . .
H31A H -0.2695 0.5563 0.9428 0.066 Uiso 1 1 calc R U . . .
H31B H -0.3271 0.6302 0.9992 0.066 Uiso 1 1 calc R U . . .
C32 C -0.3882(3) 0.5202(3) 1.0273(3) 0.0760(15) Uani 1 1 d . . . . .
H32A H -0.3651 0.4613 1.0248 0.091 Uiso 1 1 calc R U . . .
H32B H -0.4203 0.5321 1.0865 0.091 Uiso 1 1 calc R U . . .
C33 C -0.4587(3) 0.5243(3) 0.9882(3) 0.0717(14) Uani 1 1 d . . . . .
H33A H -0.4260 0.5128 0.9290 0.108 Uiso 1 1 calc R U . . .
H33B H -0.4811 0.5834 0.9906 0.108 Uiso 1 1 calc R U . . .
C34 C 0.2687(3) 0.8043(2) 0.5803(2) 0.0389(8) Uani 1 1 d . . . . .
H34A H 0.2032 0.8102 0.6024 0.047 Uiso 1 1 calc R U . . .
C35 C 0.3120(3) 0.8232(2) 0.4965(2) 0.0466(9) Uani 1 1 d . . . . .
H35A H 0.2764 0.8411 0.4625 0.056 Uiso 1 1 calc R U . . .
C36 C 0.4085(3) 0.8155(2) 0.4633(2) 0.0445(9) Uani 1 1 d . . . . .
H36A H 0.4391 0.8294 0.4068 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4604(2) 0.7868(2) 0.5146(2) 0.0378(8) Uani 1 1 d . . . . .
C38 C 0.4107(2) 0.7696(2) 0.5985(2) 0.0375(8) Uani 1 1 d . . . . .
H38A H 0.4447 0.7513 0.6337 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5658(3) 0.7708(2) 0.4803(3) 0.0493(10) Uani 1 1 d . . . . .
H39A H 0.5848 0.7318 0.5185 0.059 Uiso 1 1 calc R U . . .
H39B H 0.5819 0.7432 0.4262 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6363(3) 0.8821(2) 0.5333(3) 0.0457(9) Uani 1 1 d . . . . .
C41 C 0.7029(3) 0.9543(2) 0.5139(3) 0.0568(11) Uani 1 1 d . . . . .
H41A H 0.6770 0.9985 0.5552 0.068 Uiso 1 1 calc R U . . .
H41B H 0.7078 0.9784 0.4586 0.068 Uiso 1 1 calc R U . . .
C42 C 0.8004(3) 0.9258(2) 0.5149(3) 0.0512(10) Uani 1 1 d . . . . .
H42A H 0.7939 0.8960 0.5679 0.061 Uiso 1 1 calc R U . . .
H42B H 0.8278 0.8854 0.4699 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8684(3) 0.9958(2) 0.5045(3) 0.0515(10) Uani 1 1 d . . . . .
H43A H 0.8740 1.0266 0.4521 0.062 Uiso 1 1 calc R U . . .
H43B H 0.8421 1.0354 0.5503 0.062 Uiso 1 1 calc R U . . .
C44 C 0.9657(3) 0.9656(2) 0.5034(3) 0.0487(9) Uani 1 1 d . . . . .
H44A H 0.9926 0.9276 0.4562 0.073 Uiso 1 1 calc R U . . .
H44B H 0.9596 0.9326 0.5548 0.073 Uiso 1 1 calc R U . . .
C45 C 0.6772(2) 0.57661(19) 0.7660(2) 0.0334(7) Uani 1 1 d . . . . .
C46 C 0.5999(2) 0.52793(18) 0.7533(2) 0.0309(7) Uani 1 1 d . . . . .
C47 C 0.6108(2) 0.44054(19) 0.7415(2) 0.0328(7) Uani 1 1 d . . . . .
H47A H 0.6671 0.4120 0.7404 0.039 Uiso 1 1 calc R U . . .
C48 C 0.5385(2) 0.39548(19) 0.7313(2) 0.0335(7) Uani 1 1 d . . . . .
C49 C 0.4554(2) 0.43856(19) 0.7312(2) 0.0330(7) Uani 1 1 d . . . . .
H49A H 0.4073 0.4087 0.7234 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4436(2) 0.52573(18) 0.74252(19) 0.0302(7) Uani 1 1 d . . . . .
C51 C 0.5160(2) 0.56995(19) 0.7537(2) 0.0327(7) Uani 1 1 d . . . . .
H51A H 0.5082 0.6284 0.7614 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5488(3) 0.30151(19) 0.7227(2) 0.0351(8) Uani 1 1 d . . . . .
C53 C 0.3531(2) 0.5737(2) 0.7440(2) 0.0343(7) Uani 1 1 d . . . . .
C54 C 0.1524(2) 0.9252(2) 0.7650(2) 0.0350(8) Uani 1 1 d . . . . .
C55 C 0.0675(2) 0.97612(19) 0.7583(2) 0.0320(7) Uani 1 1 d . . . . .
C56 C 0.0633(2) 1.06502(19) 0.7562(2) 0.0344(8) Uani 1 1 d . . . . .
H56A H 0.1150 1.0943 0.7574 0.041 Uiso 1 1 calc R U . . .
C57 C -0.0171(3) 1.11005(19) 0.7522(2) 0.0348(8) Uani 1 1 d . . . . .
C58 C -0.0952(2) 1.06606(19) 0.7509(2) 0.0344(8) Uani 1 1 d . . . . .
H58A H -0.1495 1.0961 0.7490 0.041 Uiso 1 1 calc R U . . .
C59 C -0.0919(2) 0.97833(18) 0.7526(2) 0.0314(7) Uani 1 1 d . . . . .
C60 C -0.0103(2) 0.93413(19) 0.7561(2) 0.0320(7) Uani 1 1 d . . . . .
H60A H -0.0081 0.8750 0.7571 0.038 Uiso 1 1 calc R U . . .
C61 C -0.0212(3) 1.2049(2) 0.7504(2) 0.0380(8) Uani 1 1 d . . . . .
C62 C -0.1753(2) 0.93004(19) 0.7527(2) 0.0349(8) Uani 1 1 d . . . . .
O21 O 0.6688(2) 0.9070(2) 0.2941(2) 0.0853(10) Uani 1 1 d . . . . .
H21C H 0.6197 0.9306 0.2868 0.102 Uiso 1 1 d R U . . .
H21D H 0.7124 0.9421 0.2840 0.102 Uiso 1 1 d R U . . .
O22 O -0.2833(3) 0.7451(2) 1.2323(2) 0.1085(13) Uani 1 1 d . . . . .
H22F H -0.3073 0.7829 1.2071 0.130 Uiso 1 1 d R U . . .
H22D H -0.2961 0.7577 1.2839 0.130 Uiso 1 1 d R U . . .
O23 O 1.0345(3) 0.4893(3) 0.7091(3) 0.1235(15) Uani 1 1 d . . . . .
H23C H 1.0521 0.5335 0.6787 0.148 Uiso 1 1 d R U . . .
H23D H 1.0817 0.4549 0.7032 0.148 Uiso 1 1 d R U . . .
O24 O 0.2175(3) 0.3887(2) 0.6956(4) 0.1450(19) Uani 1 1 d . . . . .
H24C H 0.2669 0.4162 0.6724 0.174 Uiso 1 1 d R U . . .
H24D H 0.2045 0.3875 0.7489 0.174 Uiso 1 1 d R U . . .
O25 O 0.4947(3) 1.0156(2) 0.7268(4) 0.147(2) Uani 1 1 d . . . . .
H25C H 0.5224 0.9744 0.6953 0.176 Uiso 1 1 d R U . . .
H25D H 0.4702 0.9974 0.7773 0.176 Uiso 1 1 d R U . . .
O26 O 0.0431(3) 0.5302(3) 0.8623(3) 0.1339(17) Uani 1 1 d . . . . .
H26C H 0.0677 0.4881 0.8310 0.161 Uiso 1 1 d R U . . .
H26D H 0.0596 0.5753 0.8329 0.161 Uiso 1 1 d R U . . .
O27 O 1.1202(2) 0.59751(15) 0.2835(2) 0.0716(9) Uani 1 1 d . . . . .
H27C H 1.0645 0.5844 0.3124 0.086 Uiso 1 1 d R U . . .
H27D H 1.1592 0.5562 0.2833 0.086 Uiso 1 1 d R U . . .
O28 O 0.6417(2) 0.10599(16) 0.7314(2) 0.0925(12) Uani 1 1 d . . . . .
H28C H 0.5876 0.0900 0.7341 0.111 Uiso 1 1 d R U . . .
H28D H 0.6731 0.0652 0.7455 0.111 Uiso 1 1 d R U . . .
O29 O 0.4722(6) 1.0223(4) 1.0983(6) 0.339(5) Uiso 1 1 d . . . . .
H29C H 0.4419 0.9778 1.1003 0.407 Uiso 1 1 d DR U . . .
H29D H 0.4485 1.0492 1.1441 0.407 Uiso 1 1 d R U . . .
H7C H 0.641(3) 0.217(3) 0.715(3) 0.079(15) Uiso 1 1 d . . . . .
H14C H -0.103(4) 1.287(3) 0.745(4) 0.12(2) Uiso 1 1 d . . . . .
H17C H 0.831(4) 0.615(4) 0.792(4) 0.12(2) Uiso 1 1 d . . . . .
H17D H 0.861(3) 0.664(2) 0.839(3) 0.066(14) Uiso 1 1 d . . . . .
H18C H 0.665(3) 0.886(3) 0.749(3) 0.068(15) Uiso 1 1 d . . . . .
H18D H 0.627(3) 0.845(3) 0.704(3) 0.067(15) Uiso 1 1 d . . . . .
H19C H 0.353(4) 0.824(3) 0.833(3) 0.084(18) Uiso 1 1 d . . . . .
H19D H 0.306(4) 0.884(3) 0.791(3) 0.084(16) Uiso 1 1 d . . . . .
H20C H 0.204(4) 0.615(3) 0.725(3) 0.078(16) Uiso 1 1 d . . . . .
H20D H 0.146(3) 0.662(2) 0.696(2) 0.038(12) Uiso 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 O16 2.052(2) 1_655 ?
Co1 O5 2.052(2) . ?
Co1 O18 2.117(3) . ?
Co1 O17 2.121(2) . ?
Co1 N3 2.159(3) . ?
Co1 N1 2.159(3) . ?
Co2 O11 2.073(2) . ?
Co2 O9 2.076(2) . ?
Co2 O19 2.098(2) . ?
Co2 O20 2.136(3) . ?
Co2 N7 2.151(3) . ?
Co2 N5 2.165(3) . ?
O1 C7 1.219(4) . ?
O2 C18 1.226(4) . ?
O3 C29 1.221(5) . ?
O4 C40 1.226(4) . ?
O5 C45 1.256(4) . ?
O6 C45 1.249(4) . ?
O7 C52 1.312(4) . ?
O7 H7C 0.84(4) . ?
O8 C52 1.214(4) . ?
O9 C53 1.250(4) . ?
O10 C53 1.244(4) . ?
O11 C54 1.257(4) . ?
O12 C54 1.249(4) . ?
O13 C61 1.212(4) . ?
O14 C61 1.310(4) . ?
O14 H14C 0.76(5) . ?
O15 C62 1.242(4) . ?
O16 C62 1.251(4) . ?
O16 Co1 2.052(2) 1_455 ?
O17 H17C 0.89(6) . ?
O17 H17D 0.94(4) . ?
O18 H18C 0.82(5) . ?
O18 H18D 0.86(5) . ?
O19 H19C 0.84(5) . ?
O19 H19D 0.90(5) . ?
O20 H20C 0.90(5) . ?
O20 H20D 0.75(4) . ?
N1 C5 1.323(4) . ?
N1 C1 1.336(4) . ?
N2 C7 1.330(5) . ?
N2 C6 1.433(6) . ?
N2 H2A 0.8600 . ?
N3 C16 1.334(4) . ?
N3 C12 1.337(4) . ?
N4 C18 1.323(5) . ?
N4 C17 1.465(4) . ?
N4 H4A 0.8600 . ?
N5 C23 1.332(4) . ?
N5 C27 1.339(4) . ?
N6 C29 1.308(5) . ?
N6 C28 1.451(5) . ?
N6 H6A 0.8600 . ?
N7 C38 1.339(4) . ?
N7 C34 1.340(4) . ?
N8 C40 1.321(5) . ?
N8 C39 1.465(4) . ?
N8 H8A 0.8600 . ?
C1 C2 1.371(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(6) . ?
C2 H2B 0.9300 . ?
C3 C4 1.372(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C6 1.515(6) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.507(6) . ?
C8 C9 1.519(6) . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.509(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.509(7) 2_577 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.374(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(5) . ?
C15 C17 1.502(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.502(5) . ?
C19 C20 1.533(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.518(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.510(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C22 1.513(7) 2_866 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.377(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.373(5) . ?
C26 C28 1.518(6) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.499(5) . ?
C30 C31 1.445(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.463(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.416(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C33 1.429(7) 2_467 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.370(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.388(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.382(5) . ?
C37 C39 1.506(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.511(5) . ?
C41 C42 1.514(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.511(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.507(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C44 1.511(7) 2_776 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.500(4) . ?
C46 C51 1.389(4) . ?
C46 C47 1.390(4) . ?
C47 C48 1.388(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.389(4) . ?
C48 C52 1.486(4) . ?
C49 C50 1.386(4) . ?
C49 H49A 0.9300 . ?
C50 C51 1.389(4) . ?
C50 C53 1.512(4) . ?
C51 H51A 0.9300 . ?
C54 C55 1.504(5) . ?
C55 C60 1.385(4) . ?
C55 C56 1.398(4) . ?
C56 C57 1.387(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.400(5) . ?
C57 C61 1.491(4) . ?
C58 C59 1.379(4) . ?
C58 H58A 0.9300 . ?
C59 C60 1.394(4) . ?
C59 C62 1.500(4) . ?
C60 H60A 0.9300 . ?
O21 H21C 0.8502 . ?
O21 H21D 0.8501 . ?
O22 H22F 0.8500 . ?
O22 H22D 0.8501 . ?
O23 H23C 0.8498 . ?
O23 H23D 0.8500 . ?
O24 H24C 0.8500 . ?
O24 H24D 0.8498 . ?
O25 H25C 0.8500 . ?
O25 H25D 0.8500 . ?
O26 H26C 0.8498 . ?
O26 H26D 0.8498 . ?
O27 H27C 0.8499 . ?
O27 H27D 0.8500 . ?
O28 H28C 0.8501 . ?
O28 H28D 0.8500 . ?
O29 H29C 0.8501 . ?
O29 H29D 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Co1 O5 179.00(9) 1_655 . ?
O16 Co1 O18 89.83(10) 1_655 . ?
O5 Co1 O18 90.52(10) . . ?
O16 Co1 O17 89.50(10) 1_655 . ?
O5 Co1 O17 90.16(10) . . ?
O18 Co1 O17 179.13(11) . . ?
O16 Co1 N3 90.57(10) 1_655 . ?
O5 Co1 N3 88.48(9) . . ?
O18 Co1 N3 94.61(11) . . ?
O17 Co1 N3 85.94(10) . . ?
O16 Co1 N1 89.28(10) 1_655 . ?
O5 Co1 N1 91.68(10) . . ?
O18 Co1 N1 84.80(11) . . ?
O17 Co1 N1 94.65(10) . . ?
N3 Co1 N1 179.39(10) . . ?
O11 Co2 O9 179.47(9) . . ?
O11 Co2 O19 92.02(10) . . ?
O9 Co2 O19 88.28(10) . . ?
O11 Co2 O20 90.38(10) . . ?
O9 Co2 O20 89.31(10) . . ?
O19 Co2 O20 177.35(11) . . ?
O11 Co2 N7 89.21(10) . . ?
O9 Co2 N7 90.37(10) . . ?
O19 Co2 N7 86.90(11) . . ?
O20 Co2 N7 92.01(11) . . ?
O11 Co2 N5 90.64(10) . . ?
O9 Co2 N5 89.77(10) . . ?
O19 Co2 N5 95.15(11) . . ?
O20 Co2 N5 85.94(11) . . ?
N7 Co2 N5 177.95(10) . . ?
C45 O5 Co1 130.6(2) . . ?
C52 O7 H7C 117(3) . . ?
C53 O9 Co2 133.8(2) . . ?
C54 O11 Co2 131.2(2) . . ?
C61 O14 H14C 113(5) . . ?
C62 O16 Co1 133.8(2) . 1_455 ?
Co1 O17 H17C 109(4) . . ?
Co1 O17 H17D 120(3) . . ?
H17C O17 H17D 93(4) . . ?
Co1 O18 H18C 102(3) . . ?
Co1 O18 H18D 125(3) . . ?
H18C O18 H18D 100(4) . . ?
Co2 O19 H19C 118(3) . . ?
Co2 O19 H19D 102(3) . . ?
H19C O19 H19D 112(4) . . ?
Co2 O20 H20C 96(3) . . ?
Co2 O20 H20D 124(3) . . ?
H20C O20 H20D 104(4) . . ?
C5 N1 C1 117.4(3) . . ?
C5 N1 Co1 119.3(2) . . ?
C1 N1 Co1 123.3(2) . . ?
C7 N2 C6 121.2(4) . . ?
C7 N2 H2A 119.4 . . ?
C6 N2 H2A 119.4 . . ?
C16 N3 C12 117.3(3) . . ?
C16 N3 Co1 119.2(2) . . ?
C12 N3 Co1 123.5(2) . . ?
C18 N4 C17 121.7(3) . . ?
C18 N4 H4A 119.1 . . ?
C17 N4 H4A 119.1 . . ?
C23 N5 C27 117.5(3) . . ?
C23 N5 Co2 122.7(2) . . ?
C27 N5 Co2 119.8(2) . . ?
C29 N6 C28 122.2(3) . . ?
C29 N6 H6A 118.9 . . ?
C28 N6 H6A 118.9 . . ?
C38 N7 C34 117.3(3) . . ?
C38 N7 Co2 120.3(2) . . ?
C34 N7 Co2 122.4(2) . . ?
C40 N8 C39 121.5(3) . . ?
C40 N8 H8A 119.3 . . ?
C39 N8 H8A 119.3 . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.7(4) . . ?
C1 C2 H2B 120.6 . . ?
C3 C2 H2B 120.6 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C6 122.3(4) . . ?
C5 C4 C6 120.2(4) . . ?
N1 C5 C4 123.9(3) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C6 C4 113.2(4) . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
N2 C6 H6C 108.9 . . ?
C4 C6 H6C 108.9 . . ?
H6B C6 H6C 107.8 . . ?
O1 C7 N2 120.0(4) . . ?
O1 C7 C8 121.9(4) . . ?
N2 C7 C8 118.0(4) . . ?
C7 C8 C9 110.5(4) . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8B C8 H8C 108.1 . . ?
C10 C9 C8 113.5(4) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 112.5(3) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C11 C10 113.5(4) 2_577 . ?
C11 C11 H11A 108.9 2_577 . ?
C10 C11 H11A 108.9 . . ?
C11 C11 H11B 108.9 2_577 . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N3 C12 C13 122.8(3) . . ?
N3 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 C17 120.8(3) . . ?
C14 C15 C17 122.3(3) . . ?
N3 C16 C15 124.3(3) . . ?
N3 C16 H16A 117.8 . . ?
C15 C16 H16A 117.8 . . ?
N4 C17 C15 113.6(3) . . ?
N4 C17 H17A 108.8 . . ?
C15 C17 H17A 108.8 . . ?
N4 C17 H17B 108.8 . . ?
C15 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O2 C18 N4 120.8(3) . . ?
O2 C18 C19 121.8(4) . . ?
N4 C18 C19 117.4(3) . . ?
C18 C19 C20 108.7(3) . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C19 113.9(3) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 112.3(3) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C22 113.3(4) . 2_866 ?
C21 C22 H22A 108.9 . . ?
C22 C22 H22A 108.9 2_866 . ?
C21 C22 H22B 108.9 . . ?
C22 C22 H22B 108.9 2_866 . ?
H22A C22 H22B 107.7 . . ?
N5 C23 C24 122.4(4) . . ?
N5 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C25 119.1(4) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C28 120.0(4) . . ?
C25 C26 C28 122.4(4) . . ?
N5 C27 C26 124.1(4) . . ?
N5 C27 H27A 117.9 . . ?
C26 C27 H27A 117.9 . . ?
N6 C28 C26 114.7(4) . . ?
N6 C28 H28A 108.6 . . ?
C26 C28 H28A 108.6 . . ?
N6 C28 H28B 108.6 . . ?
C26 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
O3 C29 N6 119.8(4) . . ?
O3 C29 C30 122.3(4) . . ?
N6 C29 C30 117.8(4) . . ?
C31 C30 C29 116.2(4) . . ?
C31 C30 H30A 108.2 . . ?
C29 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C29 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C30 C31 C32 122.6(4) . . ?
C30 C31 H31A 106.7 . . ?
C32 C31 H31A 106.7 . . ?
C30 C31 H31B 106.7 . . ?
C32 C31 H31B 106.7 . . ?
H31A C31 H31B 106.6 . . ?
C33 C32 C31 124.1(4) . . ?
C33 C32 H32A 106.3 . . ?
C31 C32 H32A 106.3 . . ?
C33 C32 H32B 106.3 . . ?
C31 C32 H32B 106.3 . . ?
H32A C32 H32B 106.4 . . ?
C32 C33 C33 126.1(5) . 2_467 ?
C32 C33 H33A 105.8 . . ?
C33 C33 H33A 105.8 2_467 . ?
C32 C33 H33B 105.8 . . ?
C33 C33 H33B 105.8 2_467 . ?
H33A C33 H33B 106.2 . . ?
N7 C34 C35 122.9(3) . . ?
N7 C34 H34A 118.6 . . ?
C35 C34 H34A 118.6 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 117.2(3) . . ?
C38 C37 C39 120.8(3) . . ?
C36 C37 C39 121.9(3) . . ?
N7 C38 C37 123.9(3) . . ?
N7 C38 H38A 118.1 . . ?
C37 C38 H38A 118.1 . . ?
N8 C39 C37 114.2(3) . . ?
N8 C39 H39A 108.7 . . ?
C37 C39 H39A 108.7 . . ?
N8 C39 H39B 108.7 . . ?
C37 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
O4 C40 N8 120.9(3) . . ?
O4 C40 C41 121.5(4) . . ?
N8 C40 C41 117.6(4) . . ?
C40 C41 C42 112.3(3) . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 115.5(3) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 114.6(3) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C44 115.8(4) . 2_776 ?
C43 C44 H44A 108.3 . . ?
C44 C44 H44A 108.3 2_776 . ?
C43 C44 H44B 108.3 . . ?
C44 C44 H44B 108.3 2_776 . ?
H44A C44 H44B 107.4 . . ?
O6 C45 O5 125.4(3) . . ?
O6 C45 C46 118.8(3) . . ?
O5 C45 C46 115.8(3) . . ?
C51 C46 C47 119.1(3) . . ?
C51 C46 C45 120.1(3) . . ?
C47 C46 C45 120.7(3) . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 C52 120.4(3) . . ?
C49 C48 C52 120.0(3) . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
C49 C50 C51 119.3(3) . . ?
C49 C50 C53 121.4(3) . . ?
C51 C50 C53 119.2(3) . . ?
C50 C51 C46 120.8(3) . . ?
C50 C51 H51A 119.6 . . ?
C46 C51 H51A 119.6 . . ?
O8 C52 O7 123.4(3) . . ?
O8 C52 C48 122.6(3) . . ?
O7 C52 C48 113.9(3) . . ?
O10 C53 O9 124.8(3) . . ?
O10 C53 C50 119.0(3) . . ?
O9 C53 C50 116.3(3) . . ?
O12 C54 O11 125.0(3) . . ?
O12 C54 C55 119.0(3) . . ?
O11 C54 C55 116.0(3) . . ?
C60 C55 C56 118.5(3) . . ?
C60 C55 C54 119.3(3) . . ?
C56 C55 C54 122.1(3) . . ?
C57 C56 C55 120.6(3) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C56 C57 C58 119.7(3) . . ?
C56 C57 C61 120.3(3) . . ?
C58 C57 C61 120.0(3) . . ?
C59 C58 C57 120.3(3) . . ?
C59 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
C58 C59 C60 119.2(3) . . ?
C58 C59 C62 121.1(3) . . ?
C60 C59 C62 119.7(3) . . ?
C55 C60 C59 121.6(3) . . ?
C55 C60 H60A 119.2 . . ?
C59 C60 H60A 119.2 . . ?
O13 C61 O14 123.9(3) . . ?
O13 C61 C57 122.6(3) . . ?
O14 C61 C57 113.4(3) . . ?
O15 C62 O16 125.3(3) . . ?
O15 C62 C59 118.8(3) . . ?
O16 C62 C59 115.8(3) . . ?
H21C O21 H21D 110.8 . . ?
H22F O22 H22D 110.3 . . ?
H23C O23 H23D 109.5 . . ?
H24C O24 H24D 110.1 . . ?
H25C O25 H25D 109.5 . . ?
H26C O26 H26D 107.7 . . ?
H27C O27 H27D 110.2 . . ?
H28C O28 H28D 110.1 . . ?
H29C O29 H29D 109.6 . . ?

_refine_diff_density_max         0.833
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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 2156147'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2022-05-20 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            'C50 H76 Co3 N4 O24'
_chemical_formula_weight         1293.93

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                   17.2258(6)
_cell_length_b                   17.7139(5)
_cell_length_c                   20.0489(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.2443(17)
_cell_angle_gamma                90
_cell_volume                     6068.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            95942
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11938
_reflns_number_gt                11260
_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-2017/1 (Sheldrick, 2017)'
_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)+(0.0279P)²+65.3484P] 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         11938
_refine_ls_number_parameters     759
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1735
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 1.01391(3) 0.67580(3) 0.66270(3) 0.01151(14) Uani 1 1 d . . . . .
Co2 Co 0.85892(4) 0.70266(4) 0.74744(3) 0.01380(15) Uani 1 1 d . . . . .
Co3 Co 0.57087(4) 0.32472(5) 0.62333(4) 0.0287(2) Uani 1 1 d . . . . .
O1 O 0.91575(19) 0.7130(2) 0.60055(16) 0.0179(7) Uani 1 1 d . . . . .
O2 O 0.8114(2) 0.7292(2) 0.65594(16) 0.0212(8) Uani 1 1 d . . . . .
O3 O 0.5550(2) 0.6759(3) 0.5220(2) 0.0466(14) Uani 1 1 d . . . . .
O4 O 0.5408(2) 0.7084(3) 0.41394(19) 0.0348(11) Uani 1 1 d . . . . .
O5 O 0.76504(19) 0.7784(2) 0.30126(16) 0.0167(7) Uani 1 1 d . . . . .
O6 O 0.8787(2) 0.8025(2) 0.35954(17) 0.0238(8) Uani 1 1 d . . . . .
O7 O 0.9673(2) 0.57894(19) 0.69614(17) 0.0186(7) Uani 1 1 d . . . . .
O8 O 1.09720(19) 0.3259(2) 0.73322(17) 0.0192(7) Uani 1 1 d . . . . .
O9 O 1.02326(18) 0.22910(18) 0.75147(16) 0.0151(7) Uani 1 1 d . . . . .
O10 O 0.7461(3) 0.2482(2) 0.6565(3) 0.0524(15) Uani 1 1 d . . . . .
O11 O 0.6833(2) 0.3578(2) 0.6596(2) 0.0314(10) Uani 1 1 d . . . . .
O12 O 0.8523(2) 0.5900(2) 0.73605(19) 0.0226(8) Uani 1 1 d . . . . .
O13 O 1.2783(3) 0.4816(3) 0.6272(3) 0.0316(13) Uani 0.753(9) 1 d . . P A 1
O13' O 1.2869(10) 0.4518(10) 0.5905(10) 0.0316(13) Uani 0.247(9) 1 d . . P A 2
O14 O 1.4691(18) 0.4535(18) 1.2213(18) 0.030(7) Uani 0.43(10) 1 d . . P B 1
O14' O 1.444(3) 0.4718(18) 1.2401(17) 0.047(9) Uani 0.57(10) 1 d . . P B 2
O15 O 1.0643(2) 0.7743(2) 0.63009(19) 0.0238(8) Uani 1 1 d . . . . .
H15A H 1.029177 0.812253 0.614839 0.029 Uiso 1 1 calc R U . . .
O16 O 1.1201(2) 0.6457(2) 0.72096(17) 0.0193(7) Uani 1 1 d . . . . .
H16A H 1.166421 0.660755 0.705547 0.023 Uiso 1 1 calc R U . . .
O17 O 0.5376(3) 0.4380(3) 0.6316(3) 0.0562(16) Uani 1 1 d . . . . .
H17D H 0.555839 0.440759 0.671324 0.067 Uiso 1 1 calc R U . C 1
O18 O 0.5937(2) 0.3459(3) 0.5246(2) 0.0573(16) Uani 1 1 d D . . . .
H18A H 0.549651 0.366526 0.499618 0.069 Uiso 1 1 d R U . F .
O19 O 0.6048(2) 0.2100(2) 0.6182(2) 0.0329(9) Uani 1 1 d . . . . .
H19C H 0.653807 0.208955 0.630844 0.040 Uiso 1 1 d R U . . .
N1 N 1.0534(2) 0.6129(2) 0.5831(2) 0.0141(8) Uani 1 1 d . . . . .
N2 N 1.1755(3) 0.4095(2) 0.6365(2) 0.0211(9) Uani 1 1 d . . . . .
H2A H 1.150321 0.385530 0.664363 0.025 Uiso 1 1 calc R U . . .
N3 N 1.3777(3) 0.3655(3) 1.2461(2) 0.0245(10) Uani 1 1 d . . . . .
H3A H 1.335687 0.341579 1.231007 0.029 Uiso 1 1 calc R U . . .
N4 N 1.5436(3) 0.1966(3) 1.2219(2) 0.0242(10) Uani 1 1 d . . . . .
C1 C 1.0529(3) 0.6386(3) 0.5204(2) 0.0204(10) Uani 1 1 d . . . . .
H1A H 1.033579 0.686841 0.510186 0.024 Uiso 1 1 calc R U . . .
C2 C 1.0798(3) 0.5963(3) 0.4703(3) 0.0265(12) Uani 1 1 d . . . . .
H2B H 1.078868 0.615982 0.427142 0.032 Uiso 1 1 calc R U . . .
C3 C 1.1083(3) 0.5244(3) 0.4849(3) 0.0258(12) Uani 1 1 d . . . . .
H3B H 1.126380 0.494969 0.451696 0.031 Uiso 1 1 calc R U . . .
C4 C 1.1096(3) 0.4970(3) 0.5496(2) 0.0171(10) Uani 1 1 d . . . . .
C5 C 1.0815(3) 0.5426(3) 0.5966(2) 0.0162(10) Uani 1 1 d . . . . .
H5A H 1.081920 0.524037 0.640028 0.019 Uiso 1 1 calc R U . . .
C6 C 1.1403(3) 0.4184(3) 0.5679(3) 0.0239(11) Uani 1 1 d . . . . .
H6A H 1.097321 0.382908 0.559326 0.029 Uiso 1 1 calc R U . . .
H6B H 1.178756 0.405279 0.538453 0.029 Uiso 1 1 calc R U . . .
C7 C 1.2454(4) 0.4372(3) 0.6577(4) 0.0465(19) Uani 1 1 d . . . . .
C8 C 1.2699(10) 0.4158(10) 0.7345(8) 0.0648(17) Uani 0.616(10) 1 d . . P A 1
H8A H 1.224418 0.418599 0.758496 0.078 Uiso 0.616(10) 1 calc R U P A 1
H8B H 1.289516 0.364459 0.737761 0.078 Uiso 0.616(10) 1 calc R U P A 1
C9 C 1.3347(9) 0.4713(8) 0.7674(7) 0.0648(17) Uani 0.616(10) 1 d . . P A 1
H9A H 1.372974 0.478805 0.736498 0.078 Uiso 0.616(10) 1 calc R U P A 1
H9B H 1.310769 0.519827 0.774246 0.078 Uiso 0.616(10) 1 calc R U P A 1
C10 C 1.3759(9) 0.4441(9) 0.8334(7) 0.0648(17) Uani 0.616(10) 1 d . . P A 1
H10A H 1.420948 0.476073 0.846638 0.078 Uiso 0.616(10) 1 calc R U P A 1
H10B H 1.394870 0.393168 0.827877 0.078 Uiso 0.616(10) 1 calc R U P A 1
C8' C 1.3017(16) 0.4127(15) 0.7136(12) 0.0648(17) Uani 0.384(10) 1 d . . P A 2
H8'A H 1.308748 0.358458 0.711979 0.078 Uiso 0.384(10) 1 calc R U P A 2
H8'B H 1.351923 0.436703 0.711147 0.078 Uiso 0.384(10) 1 calc R U P A 2
C9' C 1.2746(15) 0.4319(15) 0.7694(12) 0.0648(17) Uani 0.384(10) 1 d . . P A 2
H9'A H 1.226885 0.403656 0.771891 0.078 Uiso 0.384(10) 1 calc R U P A 2
H9'B H 1.260442 0.484913 0.766028 0.078 Uiso 0.384(10) 1 calc R U P A 2
C10' C 1.3296(15) 0.4202(14) 0.8378(11) 0.0648(17) Uani 0.384(10) 1 d . . P A 2
H10C H 1.335206 0.365931 0.843219 0.078 Uiso 0.384(10) 1 calc R U P A 2
H10D H 1.380611 0.438800 0.829831 0.078 Uiso 0.384(10) 1 calc R U P A 2
C11 C 1.3194(5) 0.4443(5) 0.8934(4) 0.0648(17) Uani 1 1 d . . . . .
C12 C 1.3736(5) 0.4316(5) 0.9601(4) 0.062(2) Uani 1 1 d . . . . .
H12A H 1.392970 0.380102 0.961163 0.074 Uiso 1 1 calc R U . . .
H12B H 1.418275 0.465078 0.961478 0.074 Uiso 1 1 calc R U . . .
C13 C 1.3334(5) 0.4451(5) 1.0218(4) 0.055(2) Uani 1 1 d . . . . .
H13B H 1.288450 0.411860 1.020175 0.066 Uiso 1 1 calc R U . . .
H13C H 1.314300 0.496659 1.020818 0.066 Uiso 1 1 calc R U . . .
C14 C 1.3860(4) 0.4321(4) 1.0877(3) 0.0457(18) Uani 1 1 d . . . . .
H14A H 1.405556 0.380743 1.088666 0.055 Uiso 1 1 calc R U . . .
H14B H 1.430656 0.465820 1.089750 0.055 Uiso 1 1 calc R U . . .
C15 C 1.3445(4) 0.4451(4) 1.1490(3) 0.0425(17) Uani 1 1 d . . . . .
H15B H 1.297586 0.414434 1.145582 0.051 Uiso 1 1 calc R U . . .
H15C H 1.328983 0.497684 1.150517 0.051 Uiso 1 1 calc R U . . .
C16 C 1.3970(4) 0.4253(4) 1.2133(3) 0.0428(17) Uani 1 1 d . . . . .
C17 C 1.4235(4) 0.3380(3) 1.3062(3) 0.0290(12) Uani 1 1 d . . . . .
H17B H 1.388282 0.323421 1.338087 0.035 Uiso 1 1 calc R U . . .
H17C H 1.455867 0.378969 1.326211 0.035 Uiso 1 1 calc R U . . .
C18 C 1.4756(3) 0.2717(3) 1.2954(3) 0.0251(11) Uani 1 1 d . . . . .
C19 C 1.4973(3) 0.2546(3) 1.2331(3) 0.0213(11) Uani 1 1 d . . . . .
H19B H 1.478708 0.285231 1.196929 0.026 Uiso 1 1 calc R U . . .
C20 C 1.5697(5) 0.1526(5) 1.2735(4) 0.062(3) Uani 1 1 d . . . . .
H20A H 1.602091 0.112049 1.266662 0.074 Uiso 1 1 d R U . D .
C21 C 1.575(3) 0.190(3) 1.347(2) 0.038(10) Uiso 0.22(5) 1 d . . P D 1
H21A H 1.617600 0.187996 1.380446 0.046 Uiso 0.22(5) 1 calc R U P D 1
C21' C 1.5448(13) 0.1604(12) 1.3335(9) 0.065(8) Uani 0.78(5) 1 d . . P D 2
H21B H 1.555246 0.122845 1.365744 0.078 Uiso 0.78(5) 1 calc R U P D 2
C22 C 1.5027(5) 0.2253(5) 1.3484(4) 0.062(3) Uani 1 1 d . . . . .
H22A H 1.489138 0.233672 1.391279 0.075 Uiso 1 1 d R U . D .
C23 C 0.8448(3) 0.7256(3) 0.6039(2) 0.0143(9) Uani 1 1 d . . . . .
C24 C 0.7925(3) 0.7376(3) 0.5386(2) 0.0136(9) Uani 1 1 d . . . . .
C25 C 0.7133(3) 0.7217(3) 0.5357(2) 0.0170(10) Uani 1 1 d . . . . .
H25A H 0.692535 0.709471 0.574957 0.020 Uiso 1 1 calc R U . . .
C26 C 0.6646(3) 0.7237(3) 0.4748(2) 0.0183(10) Uani 1 1 d . . . . .
C27 C 0.6962(3) 0.7448(3) 0.4169(2) 0.0154(9) Uani 1 1 d . . . . .
H27A H 0.664301 0.746221 0.375873 0.018 Uiso 1 1 calc R U . . .
C28 C 0.7748(3) 0.7638(3) 0.4198(2) 0.0137(9) Uani 1 1 d . . . . .
C29 C 0.8236(3) 0.7588(3) 0.4812(2) 0.0124(9) Uani 1 1 d . . . . .
H29A H 0.876636 0.769650 0.483275 0.015 Uiso 1 1 calc R U . . .
C30 C 0.5801(3) 0.7020(4) 0.4710(3) 0.0295(13) Uani 1 1 d . . . . .
C31 C 0.8082(3) 0.7835(3) 0.3575(2) 0.0160(10) Uani 1 1 d . . . . .
C32 C 0.9060(3) 0.5528(3) 0.7150(2) 0.0135(9) Uani 1 1 d . . . . .
C33 C 0.8979(3) 0.4685(3) 0.7125(2) 0.0134(9) Uani 1 1 d . . . . .
C34 C 0.9652(3) 0.4245(3) 0.7233(2) 0.0153(9) Uani 1 1 d . . . . .
H34A H 1.014097 0.447334 0.731727 0.018 Uiso 1 1 calc R U . . .
C35 C 0.9592(3) 0.3463(3) 0.7214(2) 0.0144(9) Uani 1 1 d . . . . .
C36 C 0.8873(3) 0.3122(3) 0.7040(2) 0.0169(10) Uani 1 1 d . . . . .
H36A H 0.883692 0.259920 0.701446 0.020 Uiso 1 1 calc R U . . .
C37 C 0.8204(3) 0.3562(3) 0.6904(2) 0.0173(10) Uani 1 1 d . . . . .
C38 C 0.8252(3) 0.4339(3) 0.6972(2) 0.0165(10) Uani 1 1 d . . . . .
H38A H 0.779854 0.462954 0.691577 0.020 Uiso 1 1 calc R U . . .
C39 C 1.0312(3) 0.2992(3) 0.7367(2) 0.0148(9) Uani 1 1 d . . . . .
C40 C 0.7432(3) 0.3166(3) 0.6671(3) 0.0256(12) Uani 1 1 d . . . . .
C41 C 1.1448(4) 0.7917(5) 0.6278(4) 0.0507(19) Uani 1 1 d . . . . .
H41A H 1.149244 0.841729 0.610235 0.076 Uiso 1 1 calc R U . . .
H41B H 1.172668 0.789094 0.672377 0.076 Uiso 1 1 calc R U . . .
H41C H 1.166767 0.756069 0.599368 0.076 Uiso 1 1 calc R U . . .
C42 C 1.1261(4) 0.6038(4) 0.7823(3) 0.0420(13) Uani 1 1 d . . . . .
H42A H 1.180296 0.597183 0.799434 0.063 Uiso 1 1 calc R U . . .
H42B H 1.100226 0.630878 0.814639 0.063 Uiso 1 1 calc R U . . .
H42C H 1.101905 0.555363 0.774073 0.063 Uiso 1 1 calc R U . . .
C43 C 0.4625(14) 0.4574(19) 0.625(2) 0.035(8) Uani 0.33(5) 1 d . . P E 1
H43A H 0.458116 0.511023 0.630038 0.052 Uiso 0.33(5) 1 calc R U P E 1
H43B H 0.438099 0.442923 0.580936 0.052 Uiso 0.33(5) 1 calc R U P E 1
H43C H 0.437004 0.432209 0.658430 0.052 Uiso 0.33(5) 1 calc R U P E 1
C43' C 0.4752(10) 0.4819(13) 0.5973(12) 0.045(5) Uani 0.67(5) 1 d . . P E 2
H43D H 0.478076 0.532559 0.614444 0.068 Uiso 0.67(5) 1 calc R U P E 2
H43E H 0.479616 0.482682 0.550032 0.068 Uiso 0.67(5) 1 calc R U P E 2
H43F H 0.425909 0.459936 0.604336 0.068 Uiso 0.67(5) 1 calc R U P E 2
C44 C 0.6560(4) 0.3344(6) 0.4833(4) 0.0420(13) Uani 0.697(11) 1 d D . P F 1
H44A H 0.640177 0.353965 0.439018 0.063 Uiso 0.697(11) 1 calc R U P F 1
H44B H 0.702287 0.360123 0.503036 0.063 Uiso 0.697(11) 1 calc R U P F 1
H44C H 0.666692 0.281356 0.480462 0.063 Uiso 0.697(11) 1 calc R U P F 1
C44' C 0.6431(10) 0.4085(8) 0.5099(11) 0.0420(13) Uani 0.303(11) 1 d D . P F 2
H44D H 0.647067 0.409615 0.462600 0.063 Uiso 0.303(11) 1 calc R U P F 2
H44E H 0.620679 0.454967 0.523008 0.063 Uiso 0.303(11) 1 calc R U P F 2
H44F H 0.694292 0.402299 0.534441 0.063 Uiso 0.303(11) 1 calc R U P F 2
C45 C 0.5921(5) 0.1650(6) 0.5584(4) 0.066(3) Uani 1 1 d . . . . .
H45A H 0.612206 0.115118 0.567946 0.100 Uiso 1 1 calc R U . . .
H45B H 0.537049 0.162304 0.543295 0.100 Uiso 1 1 calc R U . . .
H45C H 0.618565 0.187544 0.524028 0.100 Uiso 1 1 calc R U . . .
O20 O 0.813(5) 0.134(5) 0.537(4) 0.56(5) Uiso 0.5 1 d . . P G 1
C46 C 0.8323(11) 0.2112(11) 0.5439(10) 0.068(5) Uiso 0.5 1 d . . P G 1
H46A H 0.789561 0.238264 0.559175 0.102 Uiso 0.5 1 calc R U P G 1
H46B H 0.842013 0.230791 0.501048 0.102 Uiso 0.5 1 calc R U P G 1
H46C H 0.878303 0.217274 0.575794 0.102 Uiso 0.5 1 calc R U P G 1
O20' O 0.9735(18) 0.163(3) 0.4997(13) 0.34(2) Uiso 0.5 1 d D . P H 2
H20D H 0.981764 0.206413 0.488587 0.404 Uiso 0.5 1 calc R U P H 2
C46' C 0.9253(12) 0.1633(13) 0.5539(10) 0.085(6) Uiso 0.5 1 d D . P H 2
H46D H 0.879390 0.193328 0.541152 0.127 Uiso 0.5 1 calc R U P H 2
H46E H 0.954428 0.184369 0.593564 0.127 Uiso 0.5 1 calc R U P H 2
H46F H 0.910041 0.112601 0.563025 0.127 Uiso 0.5 1 calc R U P H 2
O21 O 0.6966(5) 0.5144(9) 0.5497(7) 0.236(9) Uani 1 1 d . . . . .
H21E H 0.691004 0.525345 0.508095 0.283 Uiso 1 1 d R U . . .
C47 C 0.6302(6) 0.5409(5) 0.5782(5) 0.069(3) Uani 1 1 d . . . . .
H47A H 0.646003 0.579679 0.610573 0.103 Uiso 1 1 calc R U . . .
H47B H 0.607016 0.499895 0.599969 0.103 Uiso 1 1 calc R U . . .
H47C H 0.592595 0.561177 0.543349 0.103 Uiso 1 1 calc R U . . .
O22 O 0.9504(6) 0.9164(5) 0.4301(5) 0.128(4) Uani 1 1 d . . . . .
H22B H 0.935684 0.870649 0.426616 0.153 Uiso 1 1 d R U . I .
C48 C 0.8848(10) 0.9795(9) 0.4143(9) 0.047(4) Uiso 0.5 1 d . . P I 1
H48A H 0.850187 0.978374 0.448238 0.071 Uiso 0.5 1 calc R U P I 1
H48B H 0.855495 0.969765 0.371123 0.071 Uiso 0.5 1 calc R U P I 1
H48C H 0.909031 1.028212 0.413874 0.071 Uiso 0.5 1 calc R U P I 1
C48' C 0.910(2) 0.980(3) 0.394(2) 0.173(18) Uiso 0.5 1 d . . P I 2
H48D H 0.934435 0.990071 0.353922 0.259 Uiso 0.5 1 calc R U P I 2
H48E H 0.913689 1.023563 0.421858 0.259 Uiso 0.5 1 calc R U P I 2
H48F H 0.856234 0.966910 0.380842 0.259 Uiso 0.5 1 calc R U P I 2
O23 O 0.9748(4) 0.8825(4) 0.5668(4) 0.0479(18) Uani 0.7 1 d . . P J 1
H23C H 0.984898 0.910605 0.534621 0.057 Uiso 0.7 1 d R U P J 1
C49 C 0.9143(11) 0.9150(8) 0.5966(9) 0.060(5) Uani 0.7 1 d . . P J 1
H49A H 0.885049 0.948415 0.565141 0.090 Uiso 0.7 1 calc R U P J 1
H49B H 0.935710 0.943001 0.635643 0.090 Uiso 0.7 1 calc R U P J 1
H49C H 0.880458 0.876112 0.609564 0.090 Uiso 0.7 1 calc R U P J 1
O23' O 0.9517(16) 0.9643(19) 0.5512(18) 0.121(11) Uani 0.3 1 d . . P K 2
H23B H 0.941514 0.941732 0.515494 0.145 Uiso 0.3 1 calc R U P K 2
C49' C 0.907(2) 0.937(2) 0.597(2) 0.047(10) Uiso 0.3 1 d . . P K 2
H49D H 0.855333 0.925805 0.574403 0.070 Uiso 0.3 1 calc R U P K 2
H49E H 0.903317 0.973507 0.631226 0.070 Uiso 0.3 1 calc R U P K 2
H49F H 0.929995 0.891301 0.616182 0.070 Uiso 0.3 1 calc R U P K 2
O24 O 1.2544(2) 0.6270(3) 0.6695(3) 0.0448(12) Uani 1 1 d . . . . .
H24C H 1.262515 0.608242 0.631954 0.054 Uiso 1 1 d R U . . .
C50 C 1.3246(5) 0.6590(7) 0.7009(6) 0.089(4) Uani 1 1 d . . . . .
H50A H 1.315382 0.710327 0.713072 0.134 Uiso 1 1 calc R U . . .
H50B H 1.363393 0.657755 0.670505 0.134 Uiso 1 1 calc R U . . .
H50C H 1.342872 0.630605 0.740618 0.134 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 O7 2.043(3) . ?
Co1 O1 2.077(3) . ?
Co1 O15 2.090(4) . ?
Co1 O16 2.111(3) . ?
Co1 N1 2.127(4) . ?
Co1 O9 2.131(3) 2_756 ?
Co2 O2 1.970(3) . ?
Co2 O12 2.010(4) . ?
Co2 O9 2.080(3) 2_756 ?
Co2 O5 2.081(3) 4_576 ?
Co2 O6 2.232(3) 4_576 ?
Co2 O8 2.327(4) 2_756 ?
Co2 C31 2.485(5) 4_576 ?
Co3 O4 2.059(4) 3_666 ?
Co3 O11 2.066(4) . ?
Co3 O17 2.099(5) . ?
Co3 O18 2.100(4) . ?
Co3 O19 2.120(5) . ?
Co3 N4 2.123(5) 4_465 ?
O1 C23 1.253(6) . ?
O2 C23 1.254(6) . ?
O3 C30 1.248(7) . ?
O4 C30 1.258(6) . ?
O5 C31 1.273(6) . ?
O6 C31 1.255(6) . ?
O7 C32 1.255(6) . ?
O8 C39 1.242(6) . ?
O9 C39 1.288(6) . ?
O10 C40 1.232(7) . ?
O11 C40 1.257(7) . ?
O12 C32 1.252(6) . ?
O13 C7 1.185(9) . ?
O13' C7 1.62(2) . ?
O14 C16 1.33(2) . ?
O14' C16 1.225(13) . ?
O15 C41 1.428(8) . ?
O15 H15A 0.9300 . ?
O16 C42 1.428(7) . ?
O16 H16A 0.9300 . ?
O17 C43 1.33(2) . ?
O17 C43' 1.431(16) . ?
O17 H17D 0.8200 . ?
O18 C44' 1.4500(10) . ?
O18 C44 1.4502(10) . ?
O18 H18A 0.9298 . ?
O19 C45 1.432(8) . ?
O19 H19C 0.8502 . ?
N1 C1 1.335(6) . ?
N1 C5 1.352(6) . ?
N2 C7 1.320(8) . ?
N2 C6 1.441(7) . ?
N2 H2A 0.8600 . ?
N3 C16 1.312(8) . ?
N3 C17 1.439(7) . ?
N3 H3A 0.8600 . ?
N4 C20 1.327(8) . ?
N4 C19 1.336(7) . ?
C1 C2 1.381(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.383(8) . ?
C2 H2B 0.9300 . ?
C3 C4 1.382(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.374(7) . ?
C4 C6 1.518(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8' 1.45(2) . ?
C7 C8 1.590(16) . ?
C8 C9 1.57(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.501(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.640(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8' C9' 1.31(4) . ?
C8' H8'A 0.9700 . ?
C8' H8'B 0.9700 . ?
C9' C10' 1.58(3) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C10' C11 1.23(3) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11 C12 1.548(10) . ?
C12 C13 1.510(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.523(9) . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.514(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.520(9) . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C17 C18 1.511(8) . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 C22 1.379(9) . ?
C18 C19 1.381(7) . ?
C19 H19B 0.9300 . ?
C20 C21' 1.334(14) . ?
C20 C21 1.60(4) . ?
C20 H20A 0.9304 . ?
C21 C22 1.41(4) . ?
C21 H21A 0.9300 . ?
C21' C22 1.410(15) . ?
C21' H21B 0.9300 . ?
C22 H22A 0.9301 . ?
C23 C24 1.509(6) . ?
C24 C29 1.380(6) . ?
C24 C25 1.387(7) . ?
C25 C26 1.393(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.393(6) . ?
C26 C30 1.499(7) . ?
C27 C28 1.389(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.403(6) . ?
C28 C31 1.483(6) . ?
C29 H29A 0.9300 . ?
C32 C33 1.500(6) . ?
C33 C34 1.391(7) . ?
C33 C38 1.394(6) . ?
C34 C35 1.389(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.382(7) . ?
C35 C39 1.494(6) . ?
C36 C37 1.389(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.383(7) . ?
C37 C40 1.524(7) . ?
C38 H38A 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O20 C46 1.41(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O20' C46' 1.4501(10) . ?
O20' H20D 0.8200 . ?
C46' H46D 0.9600 . ?
C46' H46E 0.9600 . ?
C46' H46F 0.9600 . ?
O21 C47 1.422(14) . ?
O21 H21E 0.8501 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O22 C48' 1.46(4) . ?
O22 C48 1.593(19) . ?
O22 H22B 0.8499 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
O23 C49 1.39(2) . ?
O23 H23C 0.8500 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O23' C49' 1.36(5) . ?
O23' H23B 0.8200 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
O24 C50 1.411(10) . ?
O24 H24C 0.8503 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 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
O7 Co1 O1 98.03(14) . . ?
O7 Co1 O15 178.50(15) . . ?
O1 Co1 O15 83.48(14) . . ?
O7 Co1 O16 87.42(14) . . ?
O1 Co1 O16 174.35(14) . . ?
O15 Co1 O16 91.08(14) . . ?
O7 Co1 N1 88.99(14) . . ?
O1 Co1 N1 91.66(14) . . ?
O15 Co1 N1 91.01(15) . . ?
O16 Co1 N1 86.91(14) . . ?
O7 Co1 O9 86.38(13) . 2_756 ?
O1 Co1 O9 92.24(13) . 2_756 ?
O15 Co1 O9 93.53(14) . 2_756 ?
O16 Co1 O9 89.59(13) . 2_756 ?
N1 Co1 O9 174.32(14) . 2_756 ?
O2 Co2 O12 96.92(16) . . ?
O2 Co2 O9 104.27(14) . 2_756 ?
O12 Co2 O9 105.42(14) . 2_756 ?
O2 Co2 O5 100.67(14) . 4_576 ?
O12 Co2 O5 100.54(14) . 4_576 ?
O9 Co2 O5 141.16(13) 2_756 4_576 ?
O2 Co2 O6 160.11(14) . 4_576 ?
O12 Co2 O6 94.18(15) . 4_576 ?
O9 Co2 O6 88.52(13) 2_756 4_576 ?
O5 Co2 O6 60.96(13) 4_576 4_576 ?
O2 Co2 O8 91.10(14) . 2_756 ?
O12 Co2 O8 164.35(13) . 2_756 ?
O9 Co2 O8 59.40(12) 2_756 2_756 ?
O5 Co2 O8 91.11(13) 4_576 2_756 ?
O6 Co2 O8 82.28(14) 4_576 2_756 ?
O2 Co2 C31 130.68(15) . 4_576 ?
O12 Co2 C31 100.24(15) . 4_576 ?
O9 Co2 C31 114.84(14) 2_756 4_576 ?
O5 Co2 C31 30.79(14) 4_576 4_576 ?
O6 Co2 C31 30.26(14) 4_576 4_576 ?
O8 Co2 C31 84.40(14) 2_756 4_576 ?
O4 Co3 O11 179.31(18) 3_666 . ?
O4 Co3 O17 92.83(19) 3_666 . ?
O11 Co3 O17 87.39(17) . . ?
O4 Co3 O18 89.22(16) 3_666 . ?
O11 Co3 O18 90.12(17) . . ?
O17 Co3 O18 89.4(2) . . ?
O4 Co3 O19 87.70(18) 3_666 . ?
O11 Co3 O19 92.10(16) . . ?
O17 Co3 O19 178.3(2) . . ?
O18 Co3 O19 92.3(2) . . ?
O4 Co3 N4 88.89(16) 3_666 4_465 ?
O11 Co3 N4 91.77(17) . 4_465 ?
O17 Co3 N4 90.1(2) . 4_465 ?
O18 Co3 N4 178.01(17) . 4_465 ?
O19 Co3 N4 88.28(17) . 4_465 ?
C23 O1 Co1 138.6(3) . . ?
C23 O2 Co2 125.5(3) . . ?
C30 O4 Co3 132.4(3) . 3_666 ?
C31 O5 Co2 92.4(3) . 4_575 ?
C31 O6 Co2 86.1(3) . 4_575 ?
C32 O7 Co1 142.1(3) . . ?
C39 O8 Co2 85.1(3) . 2_746 ?
C39 O9 Co2 95.1(3) . 2_746 ?
C39 O9 Co1 131.6(3) . 2_746 ?
Co2 O9 Co1 106.49(14) 2_746 2_746 ?
C40 O11 Co3 126.6(4) . . ?
C32 O12 Co2 121.9(3) . . ?
C41 O15 Co1 129.3(4) . . ?
C41 O15 H15A 115.3 . . ?
Co1 O15 H15A 115.3 . . ?
C42 O16 Co1 124.8(3) . . ?
C42 O16 H16A 117.6 . . ?
Co1 O16 H16A 117.6 . . ?
C43 O17 Co3 120.7(14) . . ?
C43' O17 Co3 132.7(7) . . ?
C43 O17 H17D 109.5 . . ?
Co3 O17 H17D 93.4 . . ?
C44' O18 Co3 120.8(9) . . ?
C44 O18 Co3 138.9(5) . . ?
C44' O18 H18A 92.9 . . ?
C44 O18 H18A 111.1 . . ?
Co3 O18 H18A 109.9 . . ?
C45 O19 Co3 124.1(5) . . ?
C45 O19 H19C 106.2 . . ?
Co3 O19 H19C 106.0 . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Co1 124.2(3) . . ?
C5 N1 Co1 118.2(3) . . ?
C7 N2 C6 121.5(5) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C16 N3 C17 123.0(5) . . ?
C16 N3 H3A 118.5 . . ?
C17 N3 H3A 118.5 . . ?
C20 N4 C19 118.1(5) . . ?
C20 N4 Co3 121.9(4) . 4_666 ?
C19 N4 Co3 120.0(4) . 4_666 ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2B 120.4 . . ?
C3 C2 H2B 120.4 . . ?
C4 C3 C2 119.1(5) . . ?
C4 C3 H3B 120.5 . . ?
C2 C3 H3B 120.5 . . ?
C5 C4 C3 118.1(5) . . ?
C5 C4 C6 121.0(4) . . ?
C3 C4 C6 120.9(4) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 115.1(4) . . ?
N2 C6 H6A 108.5 . . ?
C4 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C4 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O13 C7 N2 123.9(6) . . ?
N2 C7 C8' 129.1(12) . . ?
O13 C7 C8 125.0(8) . . ?
N2 C7 C8 110.0(8) . . ?
N2 C7 O13' 105.8(8) . . ?
C8' C7 O13' 111.5(14) . . ?
C9 C8 C7 110.2(11) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 113.7(12) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 112.7(12) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C9' C8' C7 108(2) . . ?
C9' C8' H8'A 110.1 . . ?
C7 C8' H8'A 110.1 . . ?
C9' C8' H8'B 110.1 . . ?
C7 C8' H8'B 110.1 . . ?
H8'A C8' H8'B 108.5 . . ?
C8' C9' C10' 118(2) . . ?
C8' C9' H9'A 107.8 . . ?
C10' C9' H9'A 107.8 . . ?
C8' C9' H9'B 107.8 . . ?
C10' C9' H9'B 107.8 . . ?
H9'A C9' H9'B 107.2 . . ?
C11 C10' C9' 127(2) . . ?
C11 C10' H10C 105.5 . . ?
C9' C10' H10C 105.5 . . ?
C11 C10' H10D 105.5 . . ?
C9' C10' H10D 105.5 . . ?
H10C C10' H10D 106.1 . . ?
C10' C11 C12 126.4(14) . . ?
C12 C11 C10 106.5(8) . . ?
C13 C12 C11 113.3(8) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 113.7(7) . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13C 108.8 . . ?
C14 C13 H13C 108.8 . . ?
H13B C13 H13C 107.7 . . ?
C15 C14 C13 113.0(6) . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 111.2(6) . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15C 109.4 . . ?
C16 C15 H15C 109.4 . . ?
H15B C15 H15C 108.0 . . ?
O14' C16 N3 121.1(10) . . ?
N3 C16 O14 122.4(9) . . ?
O14' C16 C15 120.2(9) . . ?
N3 C16 C15 116.7(6) . . ?
O14 C16 C15 117.5(10) . . ?
N3 C17 C18 114.5(4) . . ?
N3 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
N3 C17 H17C 108.6 . . ?
C18 C17 H17C 108.6 . . ?
H17B C17 H17C 107.6 . . ?
C22 C18 C19 117.6(6) . . ?
C22 C18 C17 120.2(5) . . ?
C19 C18 C17 122.3(5) . . ?
N4 C19 C18 123.7(5) . . ?
N4 C19 H19B 118.1 . . ?
C18 C19 H19B 118.1 . . ?
N4 C20 C21' 121.7(7) . . ?
N4 C20 C21 116.7(17) . . ?
N4 C20 H20A 119.3 . . ?
C21' C20 H20A 118.8 . . ?
C21 C20 H20A 118.9 . . ?
C22 C21 C20 105(3) . . ?
C22 C21 H21A 127.6 . . ?
C20 C21 H21A 127.6 . . ?
C20 C21' C22 120.6(8) . . ?
C20 C21' H21B 119.7 . . ?
C22 C21' H21B 119.7 . . ?
C18 C22 C21 117.6(19) . . ?
C18 C22 C21' 117.1(8) . . ?
C18 C22 H22A 121.2 . . ?
C21 C22 H22A 115.1 . . ?
C21' C22 H22A 121.5 . . ?
O1 C23 O2 127.4(4) . . ?
O1 C23 C24 117.2(4) . . ?
O2 C23 C24 115.3(4) . . ?
C29 C24 C25 120.2(4) . . ?
C29 C24 C23 120.7(4) . . ?
C25 C24 C23 118.9(4) . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 118.8(4) . . ?
C27 C26 C30 120.4(4) . . ?
C25 C26 C30 120.8(4) . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 C31 120.1(4) . . ?
C29 C28 C31 120.1(4) . . ?
C24 C29 C28 119.7(4) . . ?
C24 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
O3 C30 O4 125.2(5) . . ?
O3 C30 C26 119.2(5) . . ?
O4 C30 C26 115.5(4) . . ?
O6 C31 O5 120.2(4) . . ?
O6 C31 C28 120.8(4) . . ?
O5 C31 C28 118.9(4) . . ?
O6 C31 Co2 63.7(2) . 4_575 ?
O5 C31 Co2 56.8(2) . 4_575 ?
C28 C31 Co2 171.6(4) . 4_575 ?
O12 C32 O7 126.4(5) . . ?
O12 C32 C33 117.8(4) . . ?
O7 C32 C33 115.8(4) . . ?
C34 C33 C38 119.8(4) . . ?
C34 C33 C32 118.7(4) . . ?
C38 C33 C32 121.5(4) . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 C39 120.2(4) . . ?
C34 C35 C39 119.6(4) . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 C40 121.8(4) . . ?
C36 C37 C40 118.1(5) . . ?
C37 C38 C33 119.9(4) . . ?
C37 C38 H38A 120.0 . . ?
C33 C38 H38A 120.0 . . ?
O8 C39 O9 120.3(4) . . ?
O8 C39 C35 121.2(4) . . ?
O9 C39 C35 118.5(4) . . ?
O10 C40 O11 126.9(5) . . ?
O10 C40 C37 117.0(5) . . ?
O11 C40 C37 116.1(5) . . ?
O15 C41 H41A 109.5 . . ?
O15 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O15 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O16 C42 H42A 109.5 . . ?
O16 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O16 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O17 C43 H43A 109.5 . . ?
O17 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O17 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O17 C43' H43D 109.5 . . ?
O17 C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
O17 C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
O18 C44 H44A 109.5 . . ?
O18 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O18 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O18 C44' H44D 109.5 . . ?
O18 C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
O18 C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
O19 C45 H45A 109.5 . . ?
O19 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O19 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O20 C46 H46A 109.5 . . ?
O20 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O20 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46' O20' H20D 109.5 . . ?
O20' C46' H46D 109.5 . . ?
O20' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
O20' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C47 O21 H21E 108.8 . . ?
O21 C47 H47A 109.5 . . ?
O21 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O21 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48' O22 H22B 124.9 . . ?
C48 O22 H22B 117.1 . . ?
O22 C48 H48A 109.5 . . ?
O22 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O22 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O22 C48' H48D 109.5 . . ?
O22 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
O22 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C49 O23 H23C 108.7 . . ?
O23 C49 H49A 109.5 . . ?
O23 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O23 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49' O23' H23B 109.5 . . ?
O23' C49' H49D 109.5 . . ?
O23' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
O23' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C50 O24 H24C 108.9 . . ?
O24 C50 H50A 109.5 . . ?
O24 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O24 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.679
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.121

