# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_AB04_a
_database_code_depnum_ccdc_archive 'CCDC 2320389'
loop_
_audit_author_name
_audit_author_address
'Goutam Kumar Kole'
;SRM Institute of Science and Technology
India
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_AB04_a              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check 
RESPONSE: Hydrogen atoms to some of the water molecules in the lattice could 
not be placed properly. Attempt to place hydrogen atoms resulted unstable refinement.
;
_vrf_PLAT430_AB04_a              
;
PROBLEM: Short Inter D...A Contact  O4       ..O5       .       2.77 Ang.  
RESPONSE: There is indeed hydrigen bonding interaction acting between the 
lattice water molecules. However hydrogen atoms could not be placed correctly.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H62 Co3 N10 O22'
_chemical_formula_weight         1451.98

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                   14.2087(11)
_cell_length_b                   15.1919(12)
_cell_length_c                   16.8364(12)
_cell_angle_alpha                79.338(3)
_cell_angle_beta                 72.665(3)
_cell_angle_gamma                69.525(3)
_cell_volume                     3236.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9177
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.74

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117105
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         25.760
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12357
_reflns_number_gt                10892
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0691P)²+13.4167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         12357
_refine_ls_number_parameters     1034
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.135
_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 0.28709(4) 0.51489(4) 0.40325(3) 0.01393(13) Uani 1 1 d . . . . .
Co2 Co 0.30004(4) 0.63600(4) 0.17392(3) 0.01365(13) Uani 1 1 d . . . . .
Co3 Co 0.77151(4) -0.07900(4) 0.11159(3) 0.01490(14) Uani 1 1 d . . . . .
O1 O 0.3014(4) 0.0951(3) 0.6353(2) 0.0498(11) Uani 1 1 d D . . . .
H1A H 0.3724(12) 0.059(3) 0.633(3) 0.09(3) Uiso 1 1 d D . . . .
H1B H 0.279(3) 0.128(2) 0.6842(14) 0.08(2) Uiso 1 1 d D . . . .
O2 O 0.2692(3) 0.2159(2) 0.4918(2) 0.0335(8) Uani 1 1 d D . . . .
H2B H 0.282(3) 0.2733(12) 0.494(2) 0.053(18) Uiso 1 1 d D . . . .
H2A H 0.291(3) 0.1757(17) 0.5385(15) 0.050(18) Uiso 1 1 d D . . . .
O3 O 0.3188(4) 0.1406(4) 0.3382(3) 0.0783(16) Uani 1 1 d . . . . .
O4 O 0.1830(6) 0.0575(5) 0.3041(4) 0.102(2) Uani 1 1 d . . . . .
O5 O 0.0702(11) 0.2196(7) 0.2258(7) 0.184(5) Uani 1 1 d . . . . .
O6 O 0.2412(6) 0.2680(5) 0.2010(5) 0.117(3) Uani 1 1 d . . . . .
C1_1 C 0.4163(3) 0.6481(3) 0.2834(2) 0.0151(7) Uani 1 1 d . . . . .
O1_1 O 0.3562(2) 0.6150(2) 0.34236(17) 0.0187(6) Uani 1 1 d . . . . .
C2_1 C 0.5079(3) 0.6616(3) 0.3018(2) 0.0158(8) Uani 1 1 d . . . . .
O2_1 O 0.4054(2) 0.67293(19) 0.21025(17) 0.0174(6) Uani 1 1 d . . . . .
C3_1 C 0.5618(3) 0.7172(3) 0.2448(2) 0.0159(8) Uani 1 1 d . . . . .
H3_1 H 0.541688 0.745213 0.194596 0.019 Uiso 1 1 calc R U . . .
O3_1 O 0.6702(2) 0.8331(2) 0.13569(17) 0.0207(6) Uani 1 1 d . . . . .
C4_1 C 0.6459(3) 0.7315(3) 0.2617(2) 0.0149(7) Uani 1 1 d . . . . .
O4_1 O 0.7748(2) 0.81028(19) 0.21636(17) 0.0173(6) Uani 1 1 d . . . . .
C5_1 C 0.6767(3) 0.6885(3) 0.3340(2) 0.0158(8) Uani 1 1 d . . . . .
H5_1 H 0.733735 0.698294 0.345368 0.019 Uiso 1 1 calc R U . . .
O5_1 O 0.7242(2) 0.6048(2) 0.48962(17) 0.0184(6) Uani 1 1 d . . . . .
C6_1 C 0.6241(3) 0.6307(3) 0.3903(2) 0.0158(8) Uani 1 1 d . . . . .
O6_1 O 0.6277(2) 0.5134(2) 0.50617(17) 0.0206(6) Uani 1 1 d . . . . .
C7_1 C 0.5381(3) 0.6185(3) 0.3745(2) 0.0163(8) Uani 1 1 d . . . . .
H7_1 H 0.500675 0.580871 0.413279 0.020 Uiso 1 1 calc R U . . .
C8_1 C 0.7002(3) 0.7949(3) 0.2009(2) 0.0155(8) Uani 1 1 d . . . . .
C9_1 C 0.6601(3) 0.5807(3) 0.4666(2) 0.0158(8) Uani 1 1 d . . . . .
C1_2 C 0.1960(3) 0.5229(3) 0.1153(3) 0.0218(8) Uani 1 1 d . . . . .
H1_2 H 0.265354 0.486763 0.091234 0.026 Uiso 1 1 calc R U . . .
N1_2 N 0.1799(3) 0.5979(2) 0.1544(2) 0.0171(7) Uani 1 1 d . . . . .
C2_2 C 0.1151(4) 0.4960(3) 0.1087(3) 0.0269(9) Uani 1 1 d . . . . .
H2_2 H 0.128572 0.441202 0.082276 0.032 Uiso 1 1 calc R U . . .
N2_2 N 0.1647(3) 0.7291(2) 0.2429(2) 0.0166(7) Uani 1 1 d . . . . .
C3_2 C 0.0148(4) 0.5505(3) 0.1414(3) 0.0290(10) Uani 1 1 d . . . . .
H3_2 H -0.041821 0.534401 0.136219 0.035 Uiso 1 1 calc R U . . .
C4_2 C -0.0037(3) 0.6288(3) 0.1818(3) 0.0228(9) Uani 1 1 d . . . . .
H4_2 H -0.072573 0.667265 0.204056 0.027 Uiso 1 1 calc R U . . .
C5_2 C 0.0816(3) 0.6495(3) 0.1888(2) 0.0170(8) Uani 1 1 d . . . . .
C6_2 C 0.0733(3) 0.7262(3) 0.2369(2) 0.0179(8) Uani 1 1 d . . . . .
C7_2 C -0.0209(3) 0.7896(3) 0.2739(3) 0.0217(9) Uani 1 1 d . . . . .
H7_2 H -0.084445 0.785972 0.269197 0.026 Uiso 1 1 calc R U . . .
C8_2 C -0.0208(3) 0.8583(3) 0.3181(3) 0.0236(9) Uani 1 1 d . . . . .
H8_2 H -0.084180 0.902139 0.344425 0.028 Uiso 1 1 calc R U . . .
C9_2 C 0.0732(3) 0.8618(3) 0.3232(3) 0.0236(9) Uani 1 1 d . . . . .
H9_2 H 0.075478 0.908891 0.352062 0.028 Uiso 1 1 calc R U . . .
C10_2 C 0.1641(3) 0.7957(3) 0.2854(2) 0.0203(8) Uani 1 1 d . . . . .
H10_2 H 0.228378 0.797714 0.289862 0.024 Uiso 1 1 calc R U . . .
C1_3 C 0.1466(3) 0.4441(3) 0.3407(3) 0.0233(9) Uani 1 1 d . . . . .
H1_3 H 0.209728 0.398250 0.316788 0.028 Uiso 1 1 calc R U . . .
N1_3 N 0.1503(3) 0.5106(2) 0.3811(2) 0.0188(7) Uani 1 1 d . . . . .
C2_3 C 0.0539(4) 0.4398(3) 0.3324(3) 0.0291(10) Uani 1 1 d . . . . .
H2_3 H 0.053514 0.392124 0.303299 0.035 Uiso 1 1 calc R U . . .
N2_3 N 0.1688(3) 0.6278(3) 0.4674(2) 0.0208(7) Uani 1 1 d . . . . .
C3_3 C -0.0380(3) 0.5068(4) 0.3676(3) 0.0305(11) Uani 1 1 d . . . . .
H3_3 H -0.102404 0.505768 0.362578 0.037 Uiso 1 1 calc R U . . .
C4_3 C -0.0351(3) 0.5749(3) 0.4101(3) 0.0266(10) Uani 1 1 d . . . . .
H4_3 H -0.097436 0.620902 0.434945 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.0605(3) 0.5755(3) 0.4160(2) 0.0214(9) Uani 1 1 d . . . . .
C6_3 C 0.0716(3) 0.6440(3) 0.4617(2) 0.0220(9) Uani 1 1 d . . . . .
C7_3 C -0.0116(4) 0.7187(3) 0.4978(3) 0.0306(10) Uani 1 1 d . . . . .
H7_3 H -0.079800 0.728960 0.493391 0.037 Uiso 1 1 calc R U . . .
C8_3 C 0.0082(4) 0.7777(4) 0.5402(3) 0.0417(13) Uani 1 1 d . . . . .
H8_3 H -0.047073 0.828978 0.565691 0.050 Uiso 1 1 calc R U . . .
C9_3 C 0.1074(4) 0.7621(4) 0.5455(3) 0.0407(12) Uani 1 1 d . . . . .
H9_3 H 0.121823 0.802184 0.574154 0.049 Uiso 1 1 calc R U . . .
C10_3 C 0.1860(4) 0.6862(3) 0.5079(3) 0.0311(10) Uani 1 1 d . . . . .
H10_3 H 0.254872 0.675384 0.511037 0.037 Uiso 1 1 calc R U . . .
C1_4 C 0.4000(3) 0.4228(3) 0.2534(2) 0.0153(8) Uani 1 1 d . . . . .
O1_4 O 0.3874(2) 0.40866(19) 0.33152(17) 0.0184(6) Uani 1 1 d . . . . .
C2_4 C 0.4720(3) 0.3437(3) 0.2019(2) 0.0154(7) Uani 1 1 d . . . . .
O2_4 O 0.3540(2) 0.49756(19) 0.21570(17) 0.0184(6) Uani 1 1 d . . . . .
C3_4 C 0.5120(3) 0.3623(3) 0.1163(2) 0.0163(8) Uani 1 1 d . . . . .
H3_4 H 0.490422 0.424572 0.090541 0.020 Uiso 1 1 calc R U . . .
O3_4 O 0.6041(2) 0.39700(19) -0.05338(17) 0.0200(6) Uani 1 1 d . . . . .
C4_4 C 0.5834(3) 0.2900(3) 0.0684(2) 0.0153(7) Uani 1 1 d . . . . .
O4_4 O 0.6984(2) 0.24866(19) -0.06503(17) 0.0183(6) Uani 1 1 d . . . . .
C5_4 C 0.6102(3) 0.1975(3) 0.1050(2) 0.0163(8) Uani 1 1 d . . . . .
H5_4 H 0.657298 0.147795 0.072222 0.020 Uiso 1 1 calc R U . . .
O5_4 O 0.6589(2) 0.0153(2) 0.18504(19) 0.0247(6) Uani 1 1 d D . . . .
C6_4 C 0.5678(3) 0.1779(3) 0.1899(2) 0.0186(8) Uani 1 1 d . . . . .
O6_4 O 0.5403(7) 0.0600(4) 0.3025(3) 0.037(2) Uani 0.73(2) 1 d D U P A 1
O6A_4 O 0.5908(17) 0.0702(9) 0.3083(5) 0.029(4) Uani 0.27(2) 1 d D U P A 2
C7_4 C 0.5012(3) 0.2514(3) 0.2384(2) 0.0181(8) Uani 1 1 d . . . . .
H7_4 H 0.475543 0.238360 0.296725 0.022 Uiso 1 1 calc R U . . .
C8_4 C 0.6312(3) 0.3127(3) -0.0220(2) 0.0152(8) Uani 1 1 d . . . . .
C9_4 C 0.5956(3) 0.0778(3) 0.2295(3) 0.0256(9) Uani 1 1 d D . . . .
C1_5 C 0.8773(3) 0.0382(3) 0.1651(3) 0.0232(9) Uani 1 1 d . . . . .
H1_5 H 0.808428 0.074670 0.189923 0.028 Uiso 1 1 calc R U . . .
N1_5 N 0.8910(3) -0.0326(2) 0.1222(2) 0.0182(7) Uani 1 1 d . . . . .
C2_5 C 0.9588(4) 0.0611(3) 0.1752(3) 0.0267(9) Uani 1 1 d . . . . .
H2_5 H 0.946175 0.112136 0.206248 0.032 Uiso 1 1 calc R U . . .
N2_5 N 0.9069(3) -0.1693(2) 0.0374(2) 0.0180(7) Uani 1 1 d . . . . .
C3_5 C 1.0593(3) 0.0080(3) 0.1391(3) 0.0261(9) Uani 1 1 d . . . . .
H3_5 H 1.116726 0.022195 0.145119 0.031 Uiso 1 1 calc R U . . .
C4_5 C 1.0755(3) -0.0659(3) 0.0941(3) 0.0226(9) Uani 1 1 d . . . . .
H4_5 H 1.143853 -0.102940 0.068685 0.027 Uiso 1 1 calc R U . . .
C5_5 C 0.9892(3) -0.0848(3) 0.0870(2) 0.0187(8) Uani 1 1 d . . . . .
C6_5 C 0.9980(3) -0.1618(3) 0.0398(2) 0.0183(8) Uani 1 1 d . . . . .
C7_5 C 1.0927(3) -0.2228(3) -0.0002(3) 0.0249(9) Uani 1 1 d . . . . .
H7_5 H 1.156177 -0.218549 0.003943 0.030 Uiso 1 1 calc R U . . .
C8_5 C 1.0929(4) -0.2894(3) -0.0457(3) 0.0302(10) Uani 1 1 d . . . . .
H8_5 H 1.156812 -0.331006 -0.073994 0.036 Uiso 1 1 calc R U . . .
C9_5 C 0.9996(4) -0.2955(3) -0.0502(3) 0.0282(10) Uani 1 1 d . . . . .
H9_5 H 0.998242 -0.340575 -0.081776 0.034 Uiso 1 1 calc R U . . .
C10_5 C 0.9084(3) -0.2339(3) -0.0073(3) 0.0233(9) Uani 1 1 d . . . . .
H10_5 H 0.844083 -0.237949 -0.009827 0.028 Uiso 1 1 calc R U . . .
C1_6 C 0.6709(3) -0.0464(3) -0.0267(3) 0.0211(8) Uani 1 1 d . . . . .
H1_6 H 0.662253 -0.105854 -0.003290 0.025 Uiso 1 1 calc R U . . .
N1_6 N 0.6284(3) -0.0033(3) -0.0882(2) 0.0242(8) Uani 1 1 d . . . . .
O1_6 O 0.7221(2) -0.0155(2) 0.00354(17) 0.0202(6) Uani 1 1 d . . . . .
C2_6 C 0.5722(4) -0.0455(4) -0.1227(3) 0.0371(12) Uani 1 1 d . . . . .
H2A_6 H 0.502137 -0.001863 -0.120824 0.056 Uiso 1 1 calc R U . . .
H2B_6 H 0.567707 -0.104820 -0.089477 0.056 Uiso 1 1 calc R U . . .
H2C_6 H 0.609428 -0.058101 -0.180666 0.056 Uiso 1 1 calc R U . . .
C3_6 C 0.6364(5) 0.0880(4) -0.1279(4) 0.0457(14) Uani 1 1 d . . . . .
H3A_6 H 0.670659 0.111764 -0.097862 0.069 Uiso 1 1 calc R U . . .
H3B_6 H 0.566792 0.132325 -0.126747 0.069 Uiso 1 1 calc R U . . .
H3C_6 H 0.677323 0.081509 -0.186012 0.069 Uiso 1 1 calc R U . . .
O1_7 O 0.8098(8) 0.5063(7) 0.1371(7) 0.035(3) Uani 0.348(10) 1 d D U P B 3
C1_7 C 0.6171(16) 0.6684(13) 0.0425(12) 0.035(4) Uani 0.348(10) 1 d D U P B 3
H1A_7 H 0.544625 0.691369 0.074438 0.052 Uiso 0.348(10) 1 calc R U P B 3
H1B_7 H 0.619762 0.650679 -0.011427 0.052 Uiso 0.348(10) 1 calc R U P B 3
H1C_7 H 0.649166 0.718258 0.033071 0.052 Uiso 0.348(10) 1 calc R U P B 3
N1_7 N 0.673(2) 0.5864(15) 0.0891(15) 0.025(3) Uani 0.348(10) 1 d D U P B 3
C2_7 C 0.765(3) 0.578(3) 0.102(4) 0.033(5) Uani 0.348(10) 1 d D U P B 3
H2_7 H 0.793458 0.628201 0.084368 0.039 Uiso 0.348(10) 1 calc R U P B 3
C3_7 C 0.626(3) 0.513(3) 0.101(2) 0.030(4) Uani 0.348(10) 1 d D U P B 3
H3A_7 H 0.675463 0.451542 0.112710 0.046 Uiso 0.348(10) 1 calc R U P B 3
H3B_7 H 0.606051 0.512260 0.050024 0.046 Uiso 0.348(10) 1 calc R U P B 3
H3C_7 H 0.563880 0.525206 0.147875 0.046 Uiso 0.348(10) 1 calc R U P B 3
O1A_7 O 0.7009(5) 0.7123(4) -0.0258(4) 0.0395(17) Uani 0.652(10) 1 d D U P B 4
C1A_7 C 0.7755(17) 0.5747(13) 0.098(2) 0.032(3) Uani 0.652(10) 1 d D U P B 4
H1AA_7 H 0.759807 0.570030 0.158840 0.049 Uiso 0.652(10) 1 calc R U P B 4
H1AB_7 H 0.802962 0.627459 0.074209 0.049 Uiso 0.652(10) 1 calc R U P B 4
H1AC_7 H 0.827401 0.515917 0.077333 0.049 Uiso 0.652(10) 1 calc R U P B 4
N1A_7 N 0.6818(10) 0.5904(8) 0.0724(7) 0.0238(19) Uani 0.652(10) 1 d D U P B 4
C2A_7 C 0.6529(8) 0.6608(7) 0.0144(7) 0.035(2) Uani 0.652(10) 1 d D U P B 4
H2A_7 H 0.587512 0.670821 0.004230 0.042 Uiso 0.652(10) 1 calc R U P B 4
C3A_7 C 0.6279(17) 0.5228(14) 0.1160(11) 0.040(4) Uani 0.652(10) 1 d D U P B 4
H3AA_7 H 0.559880 0.541833 0.103745 0.060 Uiso 0.652(10) 1 calc R U P B 4
H3AB_7 H 0.618360 0.520987 0.176311 0.060 Uiso 0.652(10) 1 calc R U P B 4
H3AC_7 H 0.669003 0.460072 0.097344 0.060 Uiso 0.652(10) 1 calc R U P B 4
O1_8 O 0.8791(6) 0.3836(4) 0.2467(4) 0.0572(19) Uani 0.657(6) 1 d D U P C 5
C1_8 C 0.7822(8) 0.3952(8) 0.2969(7) 0.063(3) Uani 0.657(6) 1 d D U P C 5
H1_8 H 0.753778 0.449869 0.326601 0.075 Uiso 0.657(6) 1 calc R U P C 5
N1_8 N 0.7198(5) 0.3418(5) 0.3114(4) 0.0439(16) Uani 0.657(6) 1 d D U P C 5
C2_8 C 0.7484(11) 0.2686(9) 0.2567(8) 0.062(3) Uani 0.657(6) 1 d D U P C 5
H2A_8 H 0.764834 0.206722 0.288525 0.092 Uiso 0.657(6) 1 calc R U P C 5
H2B_8 H 0.809411 0.272667 0.211474 0.092 Uiso 0.657(6) 1 calc R U P C 5
H2C_8 H 0.690472 0.276794 0.232886 0.092 Uiso 0.657(6) 1 calc R U P C 5
C3_8 C 0.6206(7) 0.3637(8) 0.3727(7) 0.043(2) Uani 0.657(6) 1 d D U P C 5
H3A_8 H 0.615579 0.307319 0.410571 0.065 Uiso 0.657(6) 1 calc R U P C 5
H3B_8 H 0.564480 0.384752 0.344150 0.065 Uiso 0.657(6) 1 calc R U P C 5
H3C_8 H 0.614420 0.414026 0.404720 0.065 Uiso 0.657(6) 1 calc R U P C 5
O1A_8 O 0.7949(12) 0.2477(12) 0.2592(10) 0.059(4) Uani 0.343(6) 1 d D U P C 6
C2A_8 C 0.5656(11) 0.2548(10) 0.4254(8) 0.031(3) Uani 0.343(6) 1 d . U P C 6
H2AA_8 H 0.495946 0.291636 0.418726 0.046 Uiso 0.343(6) 1 calc R U P C 6
H2AB_8 H 0.570545 0.261638 0.480606 0.046 Uiso 0.343(6) 1 calc R U P C 6
H2AC_8 H 0.578533 0.188154 0.420078 0.046 Uiso 0.343(6) 1 calc R U P C 6
N1A_8 N 0.6421(8) 0.2888(8) 0.3613(7) 0.029(2) Uani 0.343(6) 1 d D U P C 6
C1A_8 C 0.7208(10) 0.2234(10) 0.3195(9) 0.036(3) Uani 0.343(6) 1 d D U P C 6
H1A_8 H 0.724496 0.158926 0.332507 0.043 Uiso 0.343(6) 1 calc R U P C 6
C3A_8 C 0.6318(16) 0.3967(14) 0.3404(13) 0.041(4) Uani 0.343(6) 1 d . U P C 6
H3AA_8 H 0.685268 0.404971 0.289794 0.061 Uiso 0.343(6) 1 calc R U P C 6
H3AB_8 H 0.640751 0.420349 0.387134 0.061 Uiso 0.343(6) 1 calc R U P C 6
H3AC_8 H 0.562934 0.431931 0.331256 0.061 Uiso 0.343(6) 1 calc R U P C 6
N1_10 N 0.6514(9) 0.1018(9) 0.5074(8) 0.073(3) Uani 0.545(7) 1 d D U P D 7
O1_10 O 0.8414(9) 0.0319(9) 0.4594(9) 0.096(4) Uani 0.545(7) 1 d D U P D 7
C3_10 C 0.6708(14) 0.1242(12) 0.5826(10) 0.090(4) Uani 0.545(7) 1 d D U P D 7
H3A_10 H 0.744346 0.094363 0.582014 0.135 Uiso 0.545(7) 1 calc R U P D 7
H3B_10 H 0.627981 0.100237 0.633246 0.135 Uiso 0.545(7) 1 calc R U P D 7
H3C_10 H 0.652954 0.192708 0.582032 0.135 Uiso 0.545(7) 1 calc R U P D 7
C2_10 C 0.5456(11) 0.1048(14) 0.5098(12) 0.093(5) Uani 0.545(7) 1 d D U P D 7
H2A_10 H 0.540622 0.105552 0.452826 0.139 Uiso 0.545(7) 1 calc R U P D 7
H2B_10 H 0.495104 0.161842 0.534552 0.139 Uiso 0.545(7) 1 calc R U P D 7
H2C_10 H 0.530899 0.048983 0.543521 0.139 Uiso 0.545(7) 1 calc R U P D 7
C1_10 C 0.7287(13) 0.0716(12) 0.4323(11) 0.082(4) Uani 0.545(7) 1 d D U P D 7
H1_10 H 0.718165 0.073721 0.378773 0.099 Uiso 0.545(7) 1 calc R U P D 7
O1A_10 O 0.9468(11) -0.0068(8) 0.5460(8) 0.084(4) Uani 0.455(7) 1 d D U P D 8
N1A_10 N 0.7598(11) 0.0214(11) 0.4925(8) 0.079(3) Uani 0.455(7) 1 d D U P D 8
C1A_10 C 0.824(2) 0.033(2) 0.539(2) 0.156(12) Uani 0.455(7) 1 d D U P D 8
H1A_10 H 0.783789 0.077650 0.578221 0.187 Uiso 0.455(7) 1 calc R U P D 8
C2A_10 C 0.6680(11) 0.0608(10) 0.5595(8) 0.055(3) Uani 0.455(7) 1 d D U P D 8
H2AA_10 H 0.608419 0.046753 0.553407 0.083 Uiso 0.455(7) 1 calc R U P D 8
H2AB_10 H 0.652764 0.129278 0.556069 0.083 Uiso 0.455(7) 1 calc R U P D 8
H2AC_10 H 0.681753 0.032566 0.613843 0.083 Uiso 0.455(7) 1 calc R U P D 8
C3A_10 C 0.8134(16) 0.0674(14) 0.4153(11) 0.073(4) Uani 0.455(7) 1 d D U P D 8
H3AA_10 H 0.793583 0.058055 0.367241 0.110 Uiso 0.455(7) 1 calc R U P D 8
H3AB_10 H 0.888753 0.039480 0.407066 0.110 Uiso 0.455(7) 1 calc R U P D 8
H3AC_10 H 0.793374 0.135145 0.420524 0.110 Uiso 0.455(7) 1 calc R U P D 8


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1_4 2.045(3) . ?
Co1 O1_1 2.048(3) . ?
Co1 N1_3 2.110(3) . ?
Co1 O6_1 2.114(3) 2_666 ?
Co1 N2_3 2.126(4) . ?
Co1 O5_1 2.324(3) 2_666 ?
Co2 O2_4 2.038(3) . ?
Co2 O2_1 2.047(3) . ?
Co2 N2_2 2.103(3) . ?
Co2 N1_2 2.110(3) . ?
Co2 O3_4 2.116(3) 2_665 ?
Co2 O4_4 2.290(3) 2_665 ?
Co3 O5_4 2.003(3) . ?
Co3 O1_6 2.091(3) . ?
Co3 N1_5 2.115(3) . ?
Co3 N2_5 2.121(3) . ?
Co3 O3_1 2.193(3) 1_545 ?
Co3 O4_1 2.200(3) 1_545 ?
Co3 C8_1 2.519(4) 1_545 ?
O1 H1A 0.9579(11) . ?
O1 H1B 0.9579(11) . ?
O2 H2B 0.9580(11) . ?
O2 H2A 0.9580(10) . ?
C1_1 O1_1 1.256(5) . ?
C1_1 O2_1 1.258(5) . ?
C1_1 C2_1 1.513(5) . ?
C2_1 C7_1 1.389(5) . ?
C2_1 C3_1 1.391(5) . ?
C3_1 C4_1 1.402(5) . ?
C3_1 H3_1 0.9500 . ?
O3_1 C8_1 1.263(5) . ?
C4_1 C5_1 1.388(5) . ?
C4_1 C8_1 1.501(5) . ?
O4_1 C8_1 1.267(5) . ?
C5_1 C6_1 1.399(5) . ?
C5_1 H5_1 0.9500 . ?
O5_1 C9_1 1.269(5) . ?
C6_1 C7_1 1.405(5) . ?
C6_1 C9_1 1.498(5) . ?
O6_1 C9_1 1.263(5) . ?
C7_1 H7_1 0.9500 . ?
C1_2 N1_2 1.338(5) . ?
C1_2 C2_2 1.387(6) . ?
C1_2 H1_2 0.9500 . ?
N1_2 C5_2 1.349(5) . ?
C2_2 C3_2 1.376(7) . ?
C2_2 H2_2 0.9500 . ?
N2_2 C10_2 1.339(5) . ?
N2_2 C6_2 1.349(5) . ?
C3_2 C4_2 1.385(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.396(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.491(6) . ?
C6_2 C7_2 1.390(6) . ?
C7_2 C8_2 1.391(6) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.383(6) . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.385(6) . ?
C9_2 H9_2 0.9500 . ?
C10_2 H10_2 0.9500 . ?
C1_3 N1_3 1.341(6) . ?
C1_3 C2_3 1.389(6) . ?
C1_3 H1_3 0.9500 . ?
N1_3 C5_3 1.354(5) . ?
C2_3 C3_3 1.387(7) . ?
C2_3 H2_3 0.9500 . ?
N2_3 C10_3 1.337(6) . ?
N2_3 C6_3 1.345(6) . ?
C3_3 C4_3 1.380(7) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.393(6) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.479(6) . ?
C6_3 C7_3 1.393(6) . ?
C7_3 C8_3 1.387(8) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.372(8) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.387(7) . ?
C9_3 H9_3 0.9500 . ?
C10_3 H10_3 0.9500 . ?
C1_4 O2_4 1.257(5) . ?
C1_4 O1_4 1.262(5) . ?
C1_4 C2_4 1.496(5) . ?
C2_4 C7_4 1.393(5) . ?
C2_4 C3_4 1.398(5) . ?
C3_4 C4_4 1.394(6) . ?
C3_4 H3_4 0.9500 . ?
O3_4 C8_4 1.263(5) . ?
C4_4 C5_4 1.395(5) . ?
C4_4 C8_4 1.499(5) . ?
O4_4 C8_4 1.258(5) . ?
C5_4 C6_4 1.396(6) . ?
C5_4 H5_4 0.9500 . ?
O5_4 C9_4 1.239(5) . ?
C6_4 C7_4 1.394(6) . ?
C6_4 C9_4 1.509(6) . ?
O6_4 C9_4 1.285(6) . ?
O6A_4 C9_4 1.293(7) . ?
C7_4 H7_4 0.9500 . ?
C1_5 N1_5 1.333(6) . ?
C1_5 C2_5 1.383(6) . ?
C1_5 H1_5 0.9500 . ?
N1_5 C5_5 1.355(5) . ?
C2_5 C3_5 1.385(7) . ?
C2_5 H2_5 0.9500 . ?
N2_5 C10_5 1.335(6) . ?
N2_5 C6_5 1.351(5) . ?
C3_5 C4_5 1.385(6) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.395(6) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.483(6) . ?
C6_5 C7_5 1.394(6) . ?
C7_5 C8_5 1.376(7) . ?
C7_5 H7_5 0.9500 . ?
C8_5 C9_5 1.386(7) . ?
C8_5 H8_5 0.9500 . ?
C9_5 C10_5 1.386(6) . ?
C9_5 H9_5 0.9500 . ?
C10_5 H10_5 0.9500 . ?
C1_6 O1_6 1.247(5) . ?
C1_6 N1_6 1.309(6) . ?
C1_6 H1_6 0.9500 . ?
N1_6 C3_6 1.451(6) . ?
N1_6 C2_6 1.468(6) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
O1_7 C2_7 1.199(16) . ?
C1_7 N1_7 1.457(12) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
N1_7 C2_7 1.340(16) . ?
N1_7 C3_7 1.452(11) . ?
C2_7 H2_7 0.9500 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
O1A_7 C2A_7 1.198(12) . ?
C1A_7 N1A_7 1.447(10) . ?
C1A_7 H1AA_7 0.9800 . ?
C1A_7 H1AB_7 0.9800 . ?
C1A_7 H1AC_7 0.9800 . ?
N1A_7 C2A_7 1.346(12) . ?
N1A_7 C3A_7 1.455(9) . ?
C2A_7 H2A_7 0.9500 . ?
C3A_7 H3AA_7 0.9800 . ?
C3A_7 H3AB_7 0.9800 . ?
C3A_7 H3AC_7 0.9800 . ?
O1_8 C1_8 1.354(12) . ?
C1_8 N1_8 1.343(11) . ?
C1_8 H1_8 0.9500 . ?
N1_8 C2_8 1.446(10) . ?
N1_8 C3_8 1.448(9) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
O1A_8 C1A_8 1.331(14) . ?
C2A_8 N1A_8 1.449(19) . ?
C2A_8 H2AA_8 0.9800 . ?
C2A_8 H2AB_8 0.9800 . ?
C2A_8 H2AC_8 0.9800 . ?
N1A_8 C1A_8 1.321(13) . ?
N1A_8 C3A_8 1.58(2) . ?
C1A_8 H1A_8 0.9500 . ?
C3A_8 H3AA_8 0.9800 . ?
C3A_8 H3AB_8 0.9800 . ?
C3A_8 H3AC_8 0.9800 . ?
N1_10 C1_10 1.431(18) . ?
N1_10 C2_10 1.476(11) . ?
N1_10 C3_10 1.494(11) . ?
O1_10 C1_10 1.67(2) . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C1_10 H1_10 0.9500 . ?
O1A_10 C1A_10 1.67(2) . ?
N1A_10 C1A_10 1.436(19) . ?
N1A_10 C2A_10 1.468(11) . ?
N1A_10 C3A_10 1.486(12) . ?
C1A_10 H1A_10 0.9500 . ?
C2A_10 H2AA_10 0.9800 . ?
C2A_10 H2AB_10 0.9800 . ?
C2A_10 H2AC_10 0.9800 . ?
C3A_10 H3AA_10 0.9800 . ?
C3A_10 H3AB_10 0.9800 . ?
C3A_10 H3AC_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_4 Co1 O1_1 95.96(11) . . ?
O1_4 Co1 N1_3 96.44(12) . . ?
O1_1 Co1 N1_3 122.00(12) . . ?
O1_4 Co1 O6_1 96.20(11) . 2_666 ?
O1_1 Co1 O6_1 89.28(11) . 2_666 ?
N1_3 Co1 O6_1 144.59(12) . 2_666 ?
O1_4 Co1 N2_3 172.15(12) . . ?
O1_1 Co1 N2_3 85.34(13) . . ?
N1_3 Co1 N2_3 76.41(14) . . ?
O6_1 Co1 N2_3 91.55(12) 2_666 . ?
O1_4 Co1 O5_1 85.15(10) . 2_666 ?
O1_1 Co1 O5_1 148.35(10) . 2_666 ?
N1_3 Co1 O5_1 89.11(11) . 2_666 ?
O6_1 Co1 O5_1 59.25(10) 2_666 2_666 ?
N2_3 Co1 O5_1 97.82(12) . 2_666 ?
O2_4 Co2 O2_1 93.62(11) . . ?
O2_4 Co2 N2_2 121.59(12) . . ?
O2_1 Co2 N2_2 97.51(12) . . ?
O2_4 Co2 N1_2 84.71(12) . . ?
O2_1 Co2 N1_2 171.91(12) . . ?
N2_2 Co2 N1_2 76.79(13) . . ?
O2_4 Co2 O3_4 88.92(11) . 2_665 ?
O2_1 Co2 O3_4 95.34(11) . 2_665 ?
N2_2 Co2 O3_4 145.78(12) . 2_665 ?
N1_2 Co2 O3_4 92.55(12) . 2_665 ?
O2_4 Co2 O4_4 148.45(11) . 2_665 ?
O2_1 Co2 O4_4 89.86(10) . 2_665 ?
N2_2 Co2 O4_4 88.88(11) . 2_665 ?
N1_2 Co2 O4_4 95.71(11) . 2_665 ?
O3_4 Co2 O4_4 59.52(10) 2_665 2_665 ?
O5_4 Co3 O1_6 93.96(12) . . ?
O5_4 Co3 N1_5 93.79(13) . . ?
O1_6 Co3 N1_5 111.22(12) . . ?
O5_4 Co3 N2_5 170.93(13) . . ?
O1_6 Co3 N2_5 89.46(12) . . ?
N1_5 Co3 N2_5 77.14(13) . . ?
O5_4 Co3 O3_1 90.05(12) . 1_545 ?
O1_6 Co3 O3_1 89.44(11) . 1_545 ?
N1_5 Co3 O3_1 158.62(12) . 1_545 ?
N2_5 Co3 O3_1 98.38(12) . 1_545 ?
O5_4 Co3 O4_1 91.03(11) . 1_545 ?
O1_6 Co3 O4_1 149.15(11) . 1_545 ?
N1_5 Co3 O4_1 98.77(11) . 1_545 ?
N2_5 Co3 O4_1 90.32(11) . 1_545 ?
O3_1 Co3 O4_1 60.10(10) 1_545 1_545 ?
O5_4 Co3 C8_1 88.06(12) . 1_545 ?
O1_6 Co3 C8_1 119.53(12) . 1_545 ?
N1_5 Co3 C8_1 128.96(13) . 1_545 ?
N2_5 Co3 C8_1 97.56(12) . 1_545 ?
O3_1 Co3 C8_1 30.09(12) 1_545 1_545 ?
O4_1 Co3 C8_1 30.20(11) 1_545 1_545 ?
H1A O1 H1B 104.52(15) . . ?
H2B O2 H2A 104.50(15) . . ?
O1_1 C1_1 O2_1 125.4(4) . . ?
O1_1 C1_1 C2_1 117.7(3) . . ?
O2_1 C1_1 C2_1 116.9(3) . . ?
C1_1 O1_1 Co1 154.4(3) . . ?
C7_1 C2_1 C3_1 120.7(4) . . ?
C7_1 C2_1 C1_1 120.2(3) . . ?
C3_1 C2_1 C1_1 119.1(3) . . ?
C1_1 O2_1 Co2 119.4(2) . . ?
C2_1 C3_1 C4_1 119.7(3) . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C8_1 O3_1 Co3 89.4(2) . 1_565 ?
C5_1 C4_1 C3_1 120.0(3) . . ?
C5_1 C4_1 C8_1 121.2(3) . . ?
C3_1 C4_1 C8_1 118.8(3) . . ?
C8_1 O4_1 Co3 89.0(2) . 1_565 ?
C4_1 C5_1 C6_1 120.3(3) . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C9_1 O5_1 Co1 85.2(2) . 2_666 ?
C5_1 C6_1 C7_1 119.7(3) . . ?
C5_1 C6_1 C9_1 120.4(3) . . ?
C7_1 C6_1 C9_1 119.9(3) . . ?
C9_1 O6_1 Co1 94.8(2) . 2_666 ?
C2_1 C7_1 C6_1 119.7(4) . . ?
C2_1 C7_1 H7_1 120.2 . . ?
C6_1 C7_1 H7_1 120.2 . . ?
O3_1 C8_1 O4_1 120.8(3) . . ?
O3_1 C8_1 C4_1 119.7(3) . . ?
O4_1 C8_1 C4_1 119.5(3) . . ?
O3_1 C8_1 Co3 60.5(2) . 1_565 ?
O4_1 C8_1 Co3 60.83(19) . 1_565 ?
C4_1 C8_1 Co3 171.4(3) . 1_565 ?
O6_1 C9_1 O5_1 120.8(3) . . ?
O6_1 C9_1 C6_1 119.2(3) . . ?
O5_1 C9_1 C6_1 120.0(3) . . ?
N1_2 C1_2 C2_2 122.3(4) . . ?
N1_2 C1_2 H1_2 118.8 . . ?
C2_2 C1_2 H1_2 118.8 . . ?
C1_2 N1_2 C5_2 119.1(3) . . ?
C1_2 N1_2 Co2 123.8(3) . . ?
C5_2 N1_2 Co2 116.9(3) . . ?
C3_2 C2_2 C1_2 118.5(4) . . ?
C3_2 C2_2 H2_2 120.8 . . ?
C1_2 C2_2 H2_2 120.8 . . ?
C10_2 N2_2 C6_2 118.7(3) . . ?
C10_2 N2_2 Co2 124.3(3) . . ?
C6_2 N2_2 Co2 116.7(3) . . ?
C2_2 C3_2 C4_2 120.2(4) . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C3_2 C4_2 C5_2 118.1(4) . . ?
C3_2 C4_2 H4_2 120.9 . . ?
C5_2 C4_2 H4_2 120.9 . . ?
N1_2 C5_2 C4_2 121.7(4) . . ?
N1_2 C5_2 C6_2 114.4(3) . . ?
C4_2 C5_2 C6_2 123.9(4) . . ?
N2_2 C6_2 C7_2 121.9(4) . . ?
N2_2 C6_2 C5_2 114.9(3) . . ?
C7_2 C6_2 C5_2 123.2(4) . . ?
C6_2 C7_2 C8_2 118.9(4) . . ?
C6_2 C7_2 H7_2 120.5 . . ?
C8_2 C7_2 H7_2 120.5 . . ?
C9_2 C8_2 C7_2 118.9(4) . . ?
C9_2 C8_2 H8_2 120.5 . . ?
C7_2 C8_2 H8_2 120.5 . . ?
C8_2 C9_2 C10_2 119.0(4) . . ?
C8_2 C9_2 H9_2 120.5 . . ?
C10_2 C9_2 H9_2 120.5 . . ?
N2_2 C10_2 C9_2 122.6(4) . . ?
N2_2 C10_2 H10_2 118.7 . . ?
C9_2 C10_2 H10_2 118.7 . . ?
N1_3 C1_3 C2_3 122.4(4) . . ?
N1_3 C1_3 H1_3 118.8 . . ?
C2_3 C1_3 H1_3 118.8 . . ?
C1_3 N1_3 C5_3 119.0(4) . . ?
C1_3 N1_3 Co1 124.1(3) . . ?
C5_3 N1_3 Co1 116.7(3) . . ?
C3_3 C2_3 C1_3 118.6(4) . . ?
C3_3 C2_3 H2_3 120.7 . . ?
C1_3 C2_3 H2_3 120.7 . . ?
C10_3 N2_3 C6_3 118.7(4) . . ?
C10_3 N2_3 Co1 124.4(3) . . ?
C6_3 N2_3 Co1 116.8(3) . . ?
C4_3 C3_3 C2_3 119.5(4) . . ?
C4_3 C3_3 H3_3 120.3 . . ?
C2_3 C3_3 H3_3 120.3 . . ?
C3_3 C4_3 C5_3 119.2(4) . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C5_3 C4_3 H4_3 120.4 . . ?
N1_3 C5_3 C4_3 121.4(4) . . ?
N1_3 C5_3 C6_3 115.3(4) . . ?
C4_3 C5_3 C6_3 123.3(4) . . ?
N2_3 C6_3 C7_3 122.1(4) . . ?
N2_3 C6_3 C5_3 114.6(4) . . ?
C7_3 C6_3 C5_3 123.3(4) . . ?
C8_3 C7_3 C6_3 118.1(4) . . ?
C8_3 C7_3 H7_3 121.0 . . ?
C6_3 C7_3 H7_3 121.0 . . ?
C9_3 C8_3 C7_3 120.1(5) . . ?
C9_3 C8_3 H8_3 119.9 . . ?
C7_3 C8_3 H8_3 119.9 . . ?
C8_3 C9_3 C10_3 118.4(5) . . ?
C8_3 C9_3 H9_3 120.8 . . ?
C10_3 C9_3 H9_3 120.8 . . ?
N2_3 C10_3 C9_3 122.7(5) . . ?
N2_3 C10_3 H10_3 118.7 . . ?
C9_3 C10_3 H10_3 118.7 . . ?
O2_4 C1_4 O1_4 124.8(4) . . ?
O2_4 C1_4 C2_4 117.5(3) . . ?
O1_4 C1_4 C2_4 117.7(3) . . ?
C1_4 O1_4 Co1 118.4(2) . . ?
C7_4 C2_4 C3_4 119.2(4) . . ?
C7_4 C2_4 C1_4 120.9(3) . . ?
C3_4 C2_4 C1_4 119.9(3) . . ?
C1_4 O2_4 Co2 162.2(3) . . ?
C4_4 C3_4 C2_4 120.5(4) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C8_4 O3_4 Co2 93.7(2) . 2_665 ?
C3_4 C4_4 C5_4 119.8(4) . . ?
C3_4 C4_4 C8_4 119.7(3) . . ?
C5_4 C4_4 C8_4 120.6(3) . . ?
C8_4 O4_4 Co2 85.9(2) . 2_665 ?
C4_4 C5_4 C6_4 119.9(4) . . ?
C4_4 C5_4 H5_4 120.0 . . ?
C6_4 C5_4 H5_4 120.0 . . ?
C9_4 O5_4 Co3 174.3(3) . . ?
C7_4 C6_4 C5_4 119.9(4) . . ?
C7_4 C6_4 C9_4 120.1(4) . . ?
C5_4 C6_4 C9_4 120.0(4) . . ?
C2_4 C7_4 C6_4 120.6(4) . . ?
C2_4 C7_4 H7_4 119.7 . . ?
C6_4 C7_4 H7_4 119.7 . . ?
O4_4 C8_4 O3_4 120.9(3) . . ?
O4_4 C8_4 C4_4 120.2(3) . . ?
O3_4 C8_4 C4_4 118.9(3) . . ?
O5_4 C9_4 O6_4 123.1(4) . . ?
O5_4 C9_4 O6A_4 120.1(6) . . ?
O5_4 C9_4 C6_4 118.0(4) . . ?
O6_4 C9_4 C6_4 118.0(4) . . ?
O6A_4 C9_4 C6_4 114.4(7) . . ?
N1_5 C1_5 C2_5 123.1(4) . . ?
N1_5 C1_5 H1_5 118.5 . . ?
C2_5 C1_5 H1_5 118.5 . . ?
C1_5 N1_5 C5_5 118.5(4) . . ?
C1_5 N1_5 Co3 125.4(3) . . ?
C5_5 N1_5 Co3 115.9(3) . . ?
C1_5 C2_5 C3_5 118.5(4) . . ?
C1_5 C2_5 H2_5 120.7 . . ?
C3_5 C2_5 H2_5 120.7 . . ?
C10_5 N2_5 C6_5 118.9(4) . . ?
C10_5 N2_5 Co3 125.3(3) . . ?
C6_5 N2_5 Co3 115.7(3) . . ?
C2_5 C3_5 C4_5 119.5(4) . . ?
C2_5 C3_5 H3_5 120.2 . . ?
C4_5 C3_5 H3_5 120.2 . . ?
C3_5 C4_5 C5_5 118.6(4) . . ?
C3_5 C4_5 H4_5 120.7 . . ?
C5_5 C4_5 H4_5 120.7 . . ?
N1_5 C5_5 C4_5 121.9(4) . . ?
N1_5 C5_5 C6_5 115.3(3) . . ?
C4_5 C5_5 C6_5 122.9(4) . . ?
N2_5 C6_5 C7_5 121.3(4) . . ?
N2_5 C6_5 C5_5 115.4(3) . . ?
C7_5 C6_5 C5_5 123.3(4) . . ?
C8_5 C7_5 C6_5 119.0(4) . . ?
C8_5 C7_5 H7_5 120.5 . . ?
C6_5 C7_5 H7_5 120.5 . . ?
C7_5 C8_5 C9_5 119.7(4) . . ?
C7_5 C8_5 H8_5 120.1 . . ?
C9_5 C8_5 H8_5 120.1 . . ?
C8_5 C9_5 C10_5 118.1(4) . . ?
C8_5 C9_5 H9_5 120.9 . . ?
C10_5 C9_5 H9_5 120.9 . . ?
N2_5 C10_5 C9_5 122.8(4) . . ?
N2_5 C10_5 H10_5 118.6 . . ?
C9_5 C10_5 H10_5 118.6 . . ?
O1_6 C1_6 N1_6 125.0(4) . . ?
O1_6 C1_6 H1_6 117.5 . . ?
N1_6 C1_6 H1_6 117.5 . . ?
C1_6 N1_6 C3_6 121.9(4) . . ?
C1_6 N1_6 C2_6 122.0(4) . . ?
C3_6 N1_6 C2_6 116.1(4) . . ?
C1_6 O1_6 Co3 123.0(3) . . ?
N1_6 C2_6 H2A_6 109.5 . . ?
N1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
N1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
N1_6 C3_6 H3A_6 109.5 . . ?
N1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
N1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
N1_7 C1_7 H1A_7 109.5 . . ?
N1_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
N1_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C2_7 N1_7 C3_7 127(2) . . ?
C2_7 N1_7 C1_7 122.8(18) . . ?
C3_7 N1_7 C1_7 108(3) . . ?
O1_7 C2_7 N1_7 119(2) . . ?
O1_7 C2_7 H2_7 120.3 . . ?
N1_7 C2_7 H2_7 120.3 . . ?
N1_7 C3_7 H3A_7 109.5 . . ?
N1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
N1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
N1A_7 C1A_7 H1AA_7 109.5 . . ?
N1A_7 C1A_7 H1AB_7 109.5 . . ?
H1AA_7 C1A_7 H1AB_7 109.5 . . ?
N1A_7 C1A_7 H1AC_7 109.5 . . ?
H1AA_7 C1A_7 H1AC_7 109.5 . . ?
H1AB_7 C1A_7 H1AC_7 109.5 . . ?
C2A_7 N1A_7 C1A_7 120.8(11) . . ?
C2A_7 N1A_7 C3A_7 126.9(14) . . ?
C1A_7 N1A_7 C3A_7 112.2(13) . . ?
O1A_7 C2A_7 N1A_7 127.0(10) . . ?
O1A_7 C2A_7 H2A_7 116.5 . . ?
N1A_7 C2A_7 H2A_7 116.5 . . ?
N1A_7 C3A_7 H3AA_7 109.5 . . ?
N1A_7 C3A_7 H3AB_7 109.5 . . ?
H3AA_7 C3A_7 H3AB_7 109.5 . . ?
N1A_7 C3A_7 H3AC_7 109.5 . . ?
H3AA_7 C3A_7 H3AC_7 109.5 . . ?
H3AB_7 C3A_7 H3AC_7 109.5 . . ?
N1_8 C1_8 O1_8 130.4(10) . . ?
N1_8 C1_8 H1_8 114.8 . . ?
O1_8 C1_8 H1_8 114.8 . . ?
C1_8 N1_8 C2_8 117.8(9) . . ?
C1_8 N1_8 C3_8 121.4(8) . . ?
C2_8 N1_8 C3_8 120.3(9) . . ?
N1_8 C2_8 H2A_8 109.5 . . ?
N1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
N1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
N1_8 C3_8 H3A_8 109.5 . . ?
N1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
N1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
N1A_8 C2A_8 H2AA_8 109.5 . . ?
N1A_8 C2A_8 H2AB_8 109.5 . . ?
H2AA_8 C2A_8 H2AB_8 109.5 . . ?
N1A_8 C2A_8 H2AC_8 109.5 . . ?
H2AA_8 C2A_8 H2AC_8 109.5 . . ?
H2AB_8 C2A_8 H2AC_8 109.5 . . ?
C1A_8 N1A_8 C2A_8 115.7(12) . . ?
C1A_8 N1A_8 C3A_8 121.5(13) . . ?
C2A_8 N1A_8 C3A_8 122.8(12) . . ?
N1A_8 C1A_8 O1A_8 120.2(14) . . ?
N1A_8 C1A_8 H1A_8 119.9 . . ?
O1A_8 C1A_8 H1A_8 119.9 . . ?
N1A_8 C3A_8 H3AA_8 109.5 . . ?
N1A_8 C3A_8 H3AB_8 109.5 . . ?
H3AA_8 C3A_8 H3AB_8 109.5 . . ?
N1A_8 C3A_8 H3AC_8 109.5 . . ?
H3AA_8 C3A_8 H3AC_8 109.5 . . ?
H3AB_8 C3A_8 H3AC_8 109.5 . . ?
C1_10 N1_10 C2_10 115.1(12) . . ?
C1_10 N1_10 C3_10 125.6(13) . . ?
C2_10 N1_10 C3_10 119.2(13) . . ?
N1_10 C3_10 H3A_10 109.5 . . ?
N1_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
N1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?
N1_10 C2_10 H2A_10 109.5 . . ?
N1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
N1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
N1_10 C1_10 O1_10 105.0(12) . . ?
N1_10 C1_10 H1_10 127.5 . . ?
O1_10 C1_10 H1_10 127.5 . . ?
C1A_10 N1A_10 C2A_10 89.3(16) . . ?
C1A_10 N1A_10 C3A_10 91.1(19) . . ?
C2A_10 N1A_10 C3A_10 131.3(15) . . ?
N1A_10 C1A_10 O1A_10 141(3) . . ?
N1A_10 C1A_10 H1A_10 109.6 . . ?
O1A_10 C1A_10 H1A_10 109.6 . . ?
N1A_10 C2A_10 H2AA_10 109.5 . . ?
N1A_10 C2A_10 H2AB_10 109.5 . . ?
H2AA_10 C2A_10 H2AB_10 109.5 . . ?
N1A_10 C2A_10 H2AC_10 109.5 . . ?
H2AA_10 C2A_10 H2AC_10 109.5 . . ?
H2AB_10 C2A_10 H2AC_10 109.5 . . ?
N1A_10 C3A_10 H3AA_10 109.5 . . ?
N1A_10 C3A_10 H3AB_10 109.5 . . ?
H3AA_10 C3A_10 H3AB_10 109.5 . . ?
N1A_10 C3A_10 H3AC_10 109.5 . . ?
H3AA_10 C3A_10 H3AC_10 109.5 . . ?
H3AB_10 C3A_10 H3AC_10 109.5 . . ?

_refine_diff_density_max         2.238
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.124

