# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_as_iii_140_0msp_a
_database_code_depnum_ccdc_archive 'CCDC 2340441'
loop_
_audit_author_name
_audit_author_address
'Alberto Martinez Cuezva'
;Universidad de Murcia 
Spain
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
# start Validation Reply Form
_vrf_PLAT420_as_iii_140_0msp_a   
;
PROBLEM: D-H Bond Without Acceptor O8 --H8B . Please Check
RESPONSE: This alert is related to the hydrogen atoms of lattice water
molecules. It is very difficult to locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power.  We have used the HADD instructions to add the
hydrogen atoms of the water molecules.
;
#

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H58 Cu2 N6 O16'
_chemical_formula_sum            'C68 H58 Cu2 N6 O16'
_chemical_formula_weight         1342.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.307(2)
_cell_length_b                   14.1238(11)
_cell_length_c                   16.6531(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.426(3)
_cell_angle_gamma                90
_cell_volume                     7535.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.235
_cell_measurement_theta_min      2.391
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.9303.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       lath
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            176547
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8370
_reflns_number_total             11539
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.122
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0736
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²+21.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1894
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C25(H25A,H25B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C5(H5), C7(H7), C13(H13), C14(H14), C16(H16),
 C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.48425(2) 0.44906(2) 0.55517(2) 0.02669(11) Uani 1 1 d . . . . .
O1 O 0.53190(6) 0.49917(17) 0.62786(13) 0.0365(5) Uani 1 1 d . . . . .
O2 O 0.55928(7) 0.58523(16) 0.53517(13) 0.0358(5) Uani 1 1 d . . . . .
O3 O 0.69853(7) 0.73845(17) 0.60751(13) 0.0381(5) Uani 1 1 d . . . . .
O4 O 0.62799(7) 0.39429(16) 0.87043(14) 0.0392(5) Uani 1 1 d . . . . .
O5 O 0.52160(7) 0.35281(16) 0.52073(14) 0.0390(5) Uani 1 1 d . . . . .
O6 O 0.54860(7) 0.43813(15) 0.42639(16) 0.0388(5) Uani 1 1 d . . . . .
O7 O 0.75515(7) 0.12896(19) 0.60771(14) 0.0480(7) Uani 1 1 d . . . . .
O8 O 0.45633(7) 0.35668(18) 0.63437(15) 0.0417(6) Uani 1 1 d . . . . .
H8A H 0.433114 0.382063 0.648496 0.063 Uiso 1 1 d R U . . .
H8B H 0.472694 0.350656 0.681358 0.063 Uiso 1 1 d R U . . .
N1 N 0.72851(8) 0.73470(18) 0.73802(14) 0.0310(5) Uani 1 1 d . . . . .
H1 H 0.726472 0.714469 0.787332 0.037 Uiso 1 1 calc R U . . .
N2 N 0.67360(8) 0.5048(2) 0.92404(15) 0.0368(6) Uani 1 1 d . . . . .
H2 H 0.686036 0.558979 0.916698 0.044 Uiso 1 1 calc R U . . .
N3 N 0.70132(9) 0.0701(2) 0.52218(18) 0.0422(7) Uani 1 1 d . . . . .
C1 C 0.55960(8) 0.5515(2) 0.60407(17) 0.0278(6) Uani 1 1 d . . . . .
C2 C 0.59794(8) 0.5704(2) 0.66418(17) 0.0262(6) Uani 1 1 d . . . . .
C3 C 0.60389(8) 0.5169(2) 0.73449(17) 0.0263(6) Uani 1 1 d . . . . .
H3 H 0.582781 0.474403 0.746785 0.032 Uiso 1 1 calc R U . . .
C4 C 0.64103(8) 0.5255(2) 0.78729(17) 0.0265(6) Uani 1 1 d . . . . .
C5 C 0.67159(8) 0.5875(2) 0.76730(16) 0.0263(6) Uani 1 1 d . . . . .
H5 H 0.697465 0.591062 0.801476 0.032 Uiso 1 1 calc R U . . .
C6 C 0.66525(8) 0.6441(2) 0.69881(16) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.62771(9) 0.6352(2) 0.64659(17) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.622725 0.673356 0.599371 0.033 Uiso 1 1 calc R U . . .
C8 C 0.69883(9) 0.7098(2) 0.67767(17) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.76421(10) 0.7943(2) 0.72486(19) 0.0364(7) Uani 1 1 d . . . . .
H9A H 0.756450 0.834866 0.676789 0.044 Uiso 1 1 calc R U . . .
H9B H 0.787760 0.753481 0.713923 0.044 Uiso 1 1 calc R U . . .
C10 C 0.64701(8) 0.4689(2) 0.86343(18) 0.0278(6) Uani 1 1 d . . . . .
C11 C 0.68261(14) 0.4570(3) 1.0017(2) 0.0489(10) Uani 1 1 d . . . . .
H11A H 0.704793 0.409371 0.998349 0.059 Uiso 1 1 calc R U . . .
H11B H 0.657278 0.423201 1.013730 0.059 Uiso 1 1 calc R U . . .
C12 C 0.69652(10) 0.5253(2) 1.06999(18) 0.0361(7) Uani 1 1 d . . . . .
C13 C 0.73464(10) 0.5107(2) 1.11814(19) 0.0352(7) Uani 1 1 d . . . . .
H13 H 0.752232 0.459941 1.106556 0.042 Uiso 1 1 calc R U . . .
C14 C 0.74680(10) 0.5705(2) 1.18295(18) 0.0328(7) Uani 1 1 d . . . . .
H14 H 0.772999 0.560351 1.214802 0.039 Uiso 1 1 calc R U . . .
C15 C 0.72210(9) 0.6440(2) 1.20248(18) 0.0311(6) Uani 1 1 d . . . . .
C16 C 0.68417(10) 0.6592(2) 1.1544(2) 0.0371(7) Uani 1 1 d . . . . .
H16 H 0.666742 0.710114 1.166425 0.045 Uiso 1 1 calc R U . . .
C17 C 0.67157(10) 0.5997(2) 1.0883(2) 0.0399(8) Uani 1 1 d . . . . .
H17 H 0.645622 0.610666 1.055833 0.048 Uiso 1 1 calc R U . . .
C18 C 0.54621(9) 0.3654(2) 0.46945(19) 0.0331(7) Uani 1 1 d . . . . .
C19 C 0.57660(9) 0.2880(2) 0.4596(2) 0.0343(7) Uani 1 1 d . . . . .
C20 C 0.59989(10) 0.2862(2) 0.3963(2) 0.0349(7) Uani 1 1 d . . . . .
H20 H 0.595290 0.332926 0.355036 0.042 Uiso 1 1 calc R U . . .
C21 C 0.62998(9) 0.2174(2) 0.3916(2) 0.0355(7) Uani 1 1 d . . . . .
H21 H 0.645662 0.216723 0.347142 0.043 Uiso 1 1 calc R U . . .
C22 C 0.63726(10) 0.1495(2) 0.4516(2) 0.0372(7) Uani 1 1 d . . . . .
C23 C 0.61265(14) 0.1482(3) 0.5139(2) 0.0584(12) Uani 1 1 d . . . . .
H23 H 0.616357 0.099621 0.553639 0.070 Uiso 1 1 calc R U . . .
C24 C 0.58266(13) 0.2174(3) 0.5182(2) 0.0505(10) Uani 1 1 d . . . . .
H24 H 0.566147 0.216702 0.561452 0.061 Uiso 1 1 calc R U . . .
C25 C 0.67100(11) 0.0753(2) 0.4479(2) 0.0400(8) Uani 1 1 d . . . . .
H25A H 0.657582 0.012594 0.438092 0.048 Uiso 1 1 calc R U . . .
H25B H 0.686206 0.089533 0.401386 0.048 Uiso 1 1 calc R U . . .
C26 C 0.73072(10) 0.1365(3) 0.5431(2) 0.0414(8) Uani 1 1 d . . . . .
C27 C 0.73501(9) 0.2187(2) 0.49075(19) 0.0367(7) Uani 1 1 d . . . . .
H27 H 0.715897 0.226924 0.442896 0.044 Uiso 1 1 calc R U . . .
C28 C 0.70087(14) -0.0164(3) 0.5718(3) 0.0562(11) Uani 1 1 d . . . . .
H28A H 0.729361 -0.027701 0.599896 0.067 Uiso 1 1 calc R U . . .
H28B H 0.693358 -0.070978 0.535485 0.067 Uiso 1 1 calc R U . . .
C29 C 0.67112(14) -0.0123(3) 0.6336(3) 0.0570(11) Uani 1 1 d . . . . .
C30 C 0.67413(16) 0.0590(4) 0.6919(3) 0.0648(12) Uani 1 1 d . . . . .
H30 H 0.695243 0.105844 0.691979 0.078 Uiso 1 1 calc R U . . .
C31 C 0.6475(2) 0.0629(5) 0.7485(3) 0.0801(16) Uani 1 1 d . . . . .
H31 H 0.650188 0.112989 0.786874 0.096 Uiso 1 1 calc R U . . .
C32 C 0.6174(2) -0.0022(6) 0.7515(4) 0.100(2) Uani 1 1 d . . . . .
H32 H 0.599124 0.001399 0.791700 0.120 Uiso 1 1 calc R U . . .
C33 C 0.6136(2) -0.0750(6) 0.6949(5) 0.109(2) Uani 1 1 d . . . . .
H33 H 0.592544 -0.121717 0.696039 0.131 Uiso 1 1 calc R U . . .
C34 C 0.64087(19) -0.0793(4) 0.6359(4) 0.0828(17) Uani 1 1 d . . . . .
H34 H 0.638254 -0.129153 0.597358 0.099 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
Cu01 Cu01 2.6396(8) 5_666 ?
Cu01 O1 1.9634(19) . ?
Cu01 O2 1.9820(19) 5_666 ?
Cu01 O5 1.953(2) . ?
Cu01 O6 1.960(2) 5_666 ?
Cu01 O8 2.136(2) . ?
O1 C1 1.263(4) . ?
O2 C1 1.241(4) . ?
O3 C8 1.235(4) . ?
O4 C10 1.234(3) . ?
O5 C18 1.252(4) . ?
O6 C18 1.261(4) . ?
O7 C26 1.254(3) . ?
O8 H8A 0.8901 . ?
O8 H8B 0.8900 . ?
N1 H1 0.8800 . ?
N1 C8 1.343(3) . ?
N1 C9 1.467(4) . ?
N2 H2 0.8800 . ?
N2 C10 1.338(3) . ?
N2 C11 1.455(4) . ?
N3 C25 1.477(4) . ?
N3 C26 1.348(5) . ?
N3 C28 1.477(5) . ?
C1 C2 1.512(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.391(4) . ?
C4 C10 1.490(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C6 C7 1.404(3) . ?
C6 C8 1.504(4) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C15 1.511(4) 7_667 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.383(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(5) . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.493(4) . ?
C19 C20 1.373(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 C23 1.386(5) . ?
C22 C25 1.520(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.470(5) . ?
C27 C27 1.317(7) 7_656 ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.498(7) . ?
C29 C30 1.394(7) . ?
C29 C34 1.364(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.356(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.344(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(10) . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu01 Cu01 83.70(7) . 5_666 ?
O1 Cu01 O2 168.21(10) . 5_666 ?
O1 Cu01 O8 101.51(9) . . ?
O2 Cu01 Cu01 84.52(7) 5_666 5_666 ?
O2 Cu01 O8 90.27(9) 5_666 . ?
O5 Cu01 Cu01 82.32(7) . 5_666 ?
O5 Cu01 O1 88.10(10) . . ?
O5 Cu01 O2 90.68(10) . 5_666 ?
O5 Cu01 O6 168.37(11) . 5_666 ?
O5 Cu01 O8 94.73(10) . . ?
O6 Cu01 Cu01 86.06(8) 5_666 5_666 ?
O6 Cu01 O1 90.44(10) 5_666 . ?
O6 Cu01 O2 88.40(10) 5_666 5_666 ?
O6 Cu01 O8 96.86(10) 5_666 . ?
O8 Cu01 Cu01 173.96(7) . 5_666 ?
C1 O1 Cu01 123.26(18) . . ?
C1 O2 Cu01 121.87(19) . 5_666 ?
C18 O5 Cu01 124.9(2) . . ?
C18 O6 Cu01 119.9(2) . 5_666 ?
Cu01 O8 H8A 110.8 . . ?
Cu01 O8 H8B 110.6 . . ?
H8A O8 H8B 103.4 . . ?
C8 N1 H1 118.7 . . ?
C8 N1 C9 122.5(3) . . ?
C9 N1 H1 118.7 . . ?
C10 N2 H2 119.0 . . ?
C10 N2 C11 122.0(3) . . ?
C11 N2 H2 119.0 . . ?
C26 N3 C25 123.4(3) . . ?
C26 N3 C28 119.3(3) . . ?
C28 N3 C25 117.1(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 O1 126.4(2) . . ?
O2 C1 C2 116.9(3) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C7 121.0(2) . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C10 119.6(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C10 121.5(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C8 121.0(2) . . ?
C7 C6 C8 120.1(3) . . ?
C2 C7 C6 119.7(3) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O3 C8 N1 122.7(3) . . ?
O3 C8 C6 120.4(2) . . ?
N1 C8 C6 117.0(2) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C15 111.5(3) . 7_667 ?
H9A C9 H9B 108.0 . . ?
C15 C9 H9A 109.3 7_667 . ?
C15 C9 H9B 109.3 7_667 . ?
O4 C10 N2 122.1(3) . . ?
O4 C10 C4 121.8(2) . . ?
N2 C10 C4 116.1(2) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 112.2(3) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 119.5(3) . . ?
C17 C12 C11 121.7(3) . . ?
C17 C12 C13 118.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C9 120.5(3) . 7_667 ?
C14 C15 C16 118.4(3) . . ?
C16 C15 C9 121.1(3) . 7_667 ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.7(3) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
O5 C18 O6 126.5(3) . . ?
O5 C18 C19 117.1(3) . . ?
O6 C18 C19 116.4(3) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 C24 119.0(3) . . ?
C24 C19 C18 118.9(3) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 C25 120.3(3) . . ?
C23 C22 C25 120.3(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
N3 C25 C22 113.7(3) . . ?
N3 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
C22 C25 H25A 108.8 . . ?
C22 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O7 C26 N3 120.5(4) . . ?
O7 C26 C27 118.6(3) . . ?
N3 C26 C27 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C27 C27 C26 120.9(4) 7_656 . ?
C27 C27 H27 119.5 7_656 . ?
N3 C28 H28A 108.8 . . ?
N3 C28 H28B 108.8 . . ?
N3 C28 C29 114.0(3) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C30 C29 C28 120.9(5) . . ?
C34 C29 C28 121.2(5) . . ?
C34 C29 C30 117.9(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(6) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.7(6) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(7) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.5(6) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8A O4 0.89 1.97 2.767(3) 148.9 2_656 yes
N1 H1 O7 0.88 2.14 2.960(3) 153.8 4_656 yes
N2 H2 O7 0.88 2.23 2.994(3) 145.8 4_656 yes
C5 H5 O7 0.95 2.08 3.001(3) 163.4 4_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O1 C1 O2 6.6(4) . . . . ?
Cu01 O1 C1 C2 -169.84(19) . . . . ?
Cu01 O2 C1 O1 -6.1(4) 5_666 . . . ?
Cu01 O2 C1 C2 170.40(19) 5_666 . . . ?
Cu01 O5 C18 O6 -6.8(4) . . . . ?
Cu01 O5 C18 C19 171.46(19) . . . . ?
Cu01 O6 C18 O5 6.7(4) 5_666 . . . ?
Cu01 O6 C18 C19 -171.52(19) 5_666 . . . ?
O1 C1 C2 C3 11.5(4) . . . . ?
O1 C1 C2 C7 -172.8(3) . . . . ?
O2 C1 C2 C3 -165.3(3) . . . . ?
O2 C1 C2 C7 10.4(4) . . . . ?
O5 C18 C19 C20 168.3(3) . . . . ?
O5 C18 C19 C24 -14.2(4) . . . . ?
O6 C18 C19 C20 -13.2(4) . . . . ?
O6 C18 C19 C24 164.2(3) . . . . ?
O7 C26 C27 C27 2.9(6) . . . 7_656 ?
N2 C11 C12 C13 -124.2(4) . . . . ?
N2 C11 C12 C17 58.6(5) . . . . ?
N3 C26 C27 C27 -176.7(4) . . . 7_656 ?
N3 C28 C29 C30 -57.4(5) . . . . ?
N3 C28 C29 C34 124.1(4) . . . . ?
C1 C2 C3 C4 173.4(3) . . . . ?
C1 C2 C7 C6 -172.9(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C10 179.0(3) . . . . ?
C3 C2 C7 C6 2.7(4) . . . . ?
C3 C4 C5 C6 3.4(4) . . . . ?
C3 C4 C10 O4 24.2(4) . . . . ?
C3 C4 C10 N2 -154.7(3) . . . . ?
C4 C5 C6 C7 -3.0(4) . . . . ?
C4 C5 C6 C8 -179.3(3) . . . . ?
C5 C4 C10 O4 -156.1(3) . . . . ?
C5 C4 C10 N2 25.1(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C5 C6 C8 O3 158.7(3) . . . . ?
C5 C6 C8 N1 -21.1(4) . . . . ?
C7 C2 C3 C4 -2.3(4) . . . . ?
C7 C6 C8 O3 -17.6(4) . . . . ?
C7 C6 C8 N1 162.6(3) . . . . ?
C8 N1 C9 C15 147.3(3) . . . 7_667 ?
C8 C6 C7 C2 176.2(3) . . . . ?
C9 N1 C8 O3 -3.0(5) . . . . ?
C9 N1 C8 C6 176.7(3) . . . . ?
C9 C15 C16 C17 -178.5(3) 7_667 . . . ?
C10 N2 C11 C12 -154.2(3) . . . . ?
C10 C4 C5 C6 -176.4(3) . . . . ?
C11 N2 C10 O4 1.4(5) . . . . ?
C11 N2 C10 C4 -179.7(3) . . . . ?
C11 C12 C13 C14 -177.2(3) . . . . ?
C11 C12 C17 C16 176.8(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C13 C12 C17 C16 -0.4(5) . . . . ?
C13 C14 C15 C9 178.0(3) . . . 7_667 ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 C12 0.0(5) . . . . ?
C17 C12 C13 C14 0.0(5) . . . . ?
C18 C19 C20 C21 175.3(3) . . . . ?
C18 C19 C24 C23 -175.6(4) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C19 C24 C23 1.9(6) . . . . ?
C20 C21 C22 C23 3.5(5) . . . . ?
C20 C21 C22 C25 -178.5(3) . . . . ?
C21 C22 C23 C24 -3.6(6) . . . . ?
C21 C22 C25 N3 126.4(3) . . . . ?
C22 C23 C24 C19 0.9(7) . . . . ?
C23 C22 C25 N3 -55.5(5) . . . . ?
C24 C19 C20 C21 -2.1(5) . . . . ?
C25 N3 C26 O7 178.8(3) . . . . ?
C25 N3 C26 C27 -1.6(5) . . . . ?
C25 N3 C28 C29 -88.1(4) . . . . ?
C25 C22 C23 C24 178.3(4) . . . . ?
C26 N3 C25 C22 -72.7(4) . . . . ?
C26 N3 C28 C29 96.5(4) . . . . ?
C28 N3 C25 C22 112.1(4) . . . . ?
C28 N3 C26 O7 -6.1(5) . . . . ?
C28 N3 C26 C27 173.5(3) . . . . ?
C28 C29 C30 C31 -179.5(4) . . . . ?
C28 C29 C34 C33 179.2(5) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C30 C29 C34 C33 0.7(7) . . . . ?
C30 C31 C32 C33 -0.3(9) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C32 C33 C34 C29 -0.2(9) . . . . ?
C34 C29 C30 C31 -1.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.580 -0.260 -0.370 2197.2 519.6 '48 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_as_iv__0msp
_database_code_depnum_ccdc_archive 'CCDC 2340442'
loop_
_audit_author_name
_audit_author_address
'Alberto Martinez Cuezva'
;Universidad de Murcia 
Spain
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
# start Validation Reply Form
_vrf_PLAT975_as_iv__0msp         
;
PROBLEM: Check Calcd Resid. Dens. 1.03A From O11 1.88 eA-3. 
RESPONSE: The alert is mainly caused by poor-quality dataset, related to
the hydrogen atoms of lattice water molecules. It is very difficult to 
locate hydrogen atoms accurately using X-ray data
because these atoms have low scattering power.  
;
#
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 Co2 N6 O19'
_chemical_formula_sum            'C68 H60 Co2 N6 O19'
_chemical_formula_weight         1383.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.7950(9)
_cell_length_b                   33.970(2)
_cell_length_c                   13.8988(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7929.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9328
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.544
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            164104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6755
_reflns_number_total             10028
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         10028
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+17.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C32A-C31A = C34A-C33A
 1.37 with sigma of 0.02
 C32A-C33A
 1.38 with sigma of 0.02
 C32B-C31B = C29-C34B = C34B-C33B
 1.37 with sigma of 0.02
 C31A-C30A
 1.36 with sigma of 0.02
 C32B-C33B
 1.38 with sigma of 0.02
 C31B-C30B = C30B-C29
 1.36 with sigma of 0.02
 C32B-C34B
 2.38 with sigma of 0.04
 C31B-C29
 2.36 with sigma of 0.04
 C32A-C30A = C30A-C34A
 2.37 with sigma of 0.04
 C32A-C34A
 2.38 with sigma of 0.04
 C32B-C30B = C30B-C34B = C29-C33B
 2.37 with sigma of 0.04
 C32A-C31A \\sim C31A-C30A \\sim C34A-C33A \\sim C33A-C32A
 with sigma of 0.02
 C32A-C34A \\sim C32A-C30A \\sim C34A-C30A \\sim C33A-C31A
 with sigma of 0.04
 C32B-C31B \\sim C31B-C30B \\sim C30B-C29 \\sim C29-C34B \\sim C34B-C33B \\sim
C33B-C32B
 with sigma of 0.02
 C32B-C34B \\sim C32B-C30B \\sim C34B-C30B \\sim C29-C31B \\sim C29-C33B \\sim
C33B-C31B
 with sigma of 0.04
3. Restrained planarity
 C30A, C31A, C32A, C33A, C34A
 with sigma of 0.1
 C29, C30B, C31B, C32B, C33B, C34B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(C30B) = Uanis(C30A)
5. Rigid body (RIGU) restrains
 C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C30B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30B, C31B, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O6B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=
 Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=1-FVAR(1)
 Sof(O6A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=FVAR(1)
 Fixed Sof: H10A(0.5) H10B(0.5)
7.a Rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9C,H9D), C11(H11A,H11B), C25(H25A,H25B), C28(H28A,H28B)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C14(H14), C16(H16), C17(H17), C20(H20),
 C21(H21), C23(H23), C24(H24), C27(H27), C30A(H30A), C30B(H30B), C31A(H31A),
 C31B(H31B), C32A(H32A), C32B(H32B), C33A(H33A), C33B(H33B), C34A(H34A),
 C34B(H34B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61796(4) 0.250000 0.28649(5) 0.0406(2) Uani 1 2 d S T P . .
Co2 Co 0.41557(4) 0.250000 0.24048(5) 0.03430(18) Uani 1 2 d S T P . .
O1 O 0.67738(18) 0.29383(9) 0.2132(3) 0.0716(12) Uani 1 1 d . . . . .
O2 O 0.58677(17) 0.31724(8) 0.1110(3) 0.0535(8) Uani 1 1 d . . . . .
O3 O 0.62174(14) 0.45781(8) -0.00357(18) 0.0392(6) Uani 1 1 d . . . . .
O4 O 0.89315(19) 0.37532(10) 0.3368(3) 0.0622(9) Uani 1 1 d . . . . .
O5 O 0.44147(19) 0.29607(9) 0.3296(2) 0.0576(8) Uani 1 1 d . . . . .
O6A O 0.5643(4) 0.2819(3) 0.3846(6) 0.048(3) Uani 0.502(17) 1 d . . P A 1
O6B O 0.5674(4) 0.3029(3) 0.3423(7) 0.048(3) Uani 0.498(17) 1 d . . P A 2
O7 O 0.60698(17) 0.50391(9) 0.6217(2) 0.0529(7) Uani 1 1 d . . . . .
O8 O 0.52817(19) 0.250000 0.1745(2) 0.0338(7) Uani 1 2 d S T P A .
O9 O 0.37510(17) 0.20720(8) 0.1395(2) 0.0464(7) Uani 1 1 d . . . . .
H9A H 0.393822 0.183429 0.154124 0.070 Uiso 1 1 d R U . . .
H9B H 0.380001 0.219237 0.094664 0.070 Uiso 1 1 d R U . . .
O10 O 0.3079(2) 0.250000 0.3083(3) 0.0564(11) Uani 1 2 d S T P A .
H10A H 0.263909 0.234927 0.275662 0.085 Uiso 0.5 1 d R U P . .
H10B H 0.279334 0.275990 0.312671 0.085 Uiso 0.5 1 d R U P . .
O11 O 0.7132(3) 0.250000 0.3906(4) 0.102(2) Uani 1 2 d S T P A .
N1 N 0.74474(19) 0.48408(9) 0.0056(2) 0.0374(7) Uani 1 1 d . . . . .
H1 H 0.783(3) 0.4851(12) 0.034(3) 0.036(11) Uiso 1 1 d . . . . .
N2 N 0.93383(19) 0.42709(10) 0.2473(2) 0.0392(7) Uani 1 1 d . . . . .
H2 H 0.918(3) 0.4460(15) 0.198(4) 0.057(14) Uiso 1 1 d . . . . .
N3 N 0.5360(2) 0.45266(11) 0.6786(2) 0.0466(8) Uani 1 1 d . . . . .
C1 C 0.6499(2) 0.32034(11) 0.1588(4) 0.0472(10) Uani 1 1 d . . . . .
C2 C 0.6965(2) 0.35793(11) 0.1534(3) 0.0406(8) Uani 1 1 d . . . . .
C3 C 0.7632(2) 0.36215(11) 0.2127(3) 0.0416(8) Uani 1 1 d . . . . .
H3 H 0.778626 0.341263 0.254097 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8070(2) 0.39681(11) 0.2111(3) 0.0365(7) Uani 1 1 d . . . . .
C5 C 0.7815(2) 0.42746(10) 0.1521(3) 0.0344(7) Uani 1 1 d . . . . .
H5 H 0.809455 0.451772 0.153392 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7168(2) 0.42342(10) 0.0917(2) 0.0327(7) Uani 1 1 d . . . . .
C7 C 0.6743(2) 0.38830(10) 0.0928(3) 0.0355(7) Uani 1 1 d . . . . .
H7 H 0.629689 0.385120 0.051531 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6901(2) 0.45648(10) 0.0274(2) 0.0331(7) Uani 1 1 d . . . . .
C9 C 0.7268(2) 0.51862(11) -0.0531(3) 0.0418(8) Uani 1 1 d . . . . .
H9C H 0.711667 0.540810 -0.010705 0.050 Uiso 1 1 calc R U . . .
H9D H 0.680908 0.512745 -0.095530 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8808(2) 0.39928(12) 0.2701(3) 0.0418(8) Uani 1 1 d . . . . .
C11 C 1.0085(2) 0.43258(15) 0.2979(3) 0.0517(11) Uani 1 1 d . . . . .
H11A H 1.024198 0.407416 0.328439 0.062 Uiso 1 1 calc R U . . .
H11B H 1.000839 0.452247 0.349691 0.062 Uiso 1 1 calc R U . . .
C12 C 1.0749(2) 0.44625(13) 0.2322(3) 0.0425(9) Uani 1 1 d . . . . .
C13 C 1.1019(3) 0.42211(13) 0.1606(3) 0.0514(10) Uani 1 1 d . . . . .
H13 H 1.077334 0.397261 0.150630 0.062 Uiso 1 1 calc R U . . .
C14 C 1.1657(2) 0.43365(12) 0.1014(3) 0.0451(9) Uani 1 1 d . . . . .
H14 H 1.183713 0.416497 0.052001 0.054 Uiso 1 1 calc R U . . .
C15 C 1.2022(2) 0.46949(11) 0.1142(3) 0.0386(8) Uani 1 1 d . . . . .
C16 C 1.1739(2) 0.49408(12) 0.1857(3) 0.0408(8) Uani 1 1 d . . . . .
H16 H 1.197783 0.519152 0.194876 0.049 Uiso 1 1 calc R U . . .
C17 C 1.1110(2) 0.48268(12) 0.2444(3) 0.0413(8) Uani 1 1 d . . . . .
H17 H 1.092510 0.499963 0.293297 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5000(2) 0.30565(12) 0.3761(3) 0.0452(9) Uani 1 1 d . . . . .
C19 C 0.4909(2) 0.33604(11) 0.4530(3) 0.0412(8) Uani 1 1 d . . . . .
C20 C 0.5572(2) 0.34728(15) 0.5061(4) 0.0566(12) Uani 1 1 d . . . . .
H20 H 0.607399 0.335367 0.493812 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5505(2) 0.37588(15) 0.5773(3) 0.0546(11) Uani 1 1 d . . . . .
H21 H 0.596002 0.383141 0.613776 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4784(2) 0.39379(11) 0.5952(3) 0.0418(8) Uani 1 1 d . . . . .
C23 C 0.4127(2) 0.38214(12) 0.5424(3) 0.0452(9) Uani 1 1 d . . . . .
H23 H 0.362533 0.394031 0.554431 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4190(2) 0.35345(12) 0.4722(3) 0.0436(9) Uani 1 1 d . . . . .
H24 H 0.373102 0.345722 0.437059 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4697(3) 0.42453(13) 0.6723(3) 0.0478(9) Uani 1 1 d . . . . .
H25A H 0.419956 0.439386 0.660512 0.057 Uiso 1 1 calc R U . . .
H25B H 0.464189 0.411110 0.735153 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5498(2) 0.48039(12) 0.6129(3) 0.0470(10) Uani 1 1 d . . . . .
C27 C 0.4965(2) 0.48477(11) 0.5293(3) 0.0428(8) Uani 1 1 d . . . . .
H27 H 0.456746 0.465490 0.517410 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5851(3) 0.45195(16) 0.7670(3) 0.0584(12) Uani 1 1 d . . . . .
H28A H 0.550615 0.445615 0.822677 0.070 Uiso 1 1 calc R U . . .
H28B H 0.607842 0.478477 0.777807 0.070 Uiso 1 1 calc R U . . .
C29 C 0.6523(4) 0.42225(17) 0.7623(4) 0.0673(13) Uani 1 1 d D U . . .
C30A C 0.6377(12) 0.3889(5) 0.8204(14) 0.089(3) Uani 0.502(17) 1 d D U P A 1
H30A H 0.591525 0.387458 0.859702 0.107 Uiso 0.502(17) 1 calc R U P A 1
C30B C 0.6644(10) 0.3903(4) 0.8211(12) 0.089(3) Uani 0.498(17) 1 d D U P A 2
H30B H 0.625820 0.384730 0.869246 0.107 Uiso 0.498(17) 1 calc R U P A 2
C31A C 0.6914(13) 0.3587(6) 0.8188(15) 0.109(6) Uani 0.502(17) 1 d D U P A 1
H31A H 0.682592 0.336149 0.857697 0.131 Uiso 0.502(17) 1 calc R U P A 1
C31B C 0.7291(9) 0.3662(5) 0.8138(14) 0.094(4) Uani 0.498(17) 1 d D U P A 2
H31B H 0.735145 0.344391 0.855992 0.113 Uiso 0.498(17) 1 calc R U P A 2
C32A C 0.7570(12) 0.3606(6) 0.7625(15) 0.104(6) Uani 0.502(17) 1 d D U P A 1
H32A H 0.793036 0.339028 0.760648 0.125 Uiso 0.502(17) 1 calc R U P A 1
C32B C 0.7858(9) 0.3738(5) 0.7442(14) 0.087(4) Uani 0.498(17) 1 d D U P A 2
H32B H 0.831347 0.357413 0.738632 0.105 Uiso 0.498(17) 1 calc R U P A 2
C33A C 0.7718(11) 0.3936(6) 0.7081(18) 0.092(5) Uani 0.502(17) 1 d D U P A 1
H33A H 0.819577 0.395715 0.671955 0.110 Uiso 0.502(17) 1 calc R U P A 1
C33B C 0.7760(11) 0.4052(6) 0.6830(15) 0.074(4) Uani 0.498(17) 1 d D U P A 2
H33B H 0.813408 0.409910 0.633041 0.089 Uiso 0.498(17) 1 calc R U P A 2
C34A C 0.7168(15) 0.4232(8) 0.707(2) 0.072(5) Uani 0.502(17) 1 d D U P A 1
H34A H 0.724808 0.445015 0.664948 0.086 Uiso 0.502(17) 1 calc R U P A 1
C34B C 0.7114(14) 0.4299(8) 0.694(2) 0.066(4) Uani 0.498(17) 1 d D U P A 2
H34B H 0.707051 0.452636 0.655058 0.079 Uiso 0.498(17) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.062(3) 7_565 ?
Co1 O1 2.062(3) . ?
Co1 O6A 1.962(6) 7_565 ?
Co1 O6A 1.962(6) . ?
Co1 O6B 2.135(7) 7_565 ?
Co1 O6B 2.135(7) . ?
Co1 O8 2.167(3) . ?
Co1 O11 2.157(5) . ?
Co2 O5 2.042(3) 7_565 ?
Co2 O5 2.043(3) . ?
Co2 O8 2.101(3) . ?
Co2 O9 2.132(3) 7_565 ?
Co2 O9 2.132(3) . ?
Co2 O10 2.039(4) . ?
O1 C1 1.263(5) . ?
O2 C1 1.255(5) . ?
O3 C8 1.228(4) . ?
O4 C10 1.251(5) . ?
O5 C18 1.220(5) . ?
O6A C18 1.353(8) . ?
O6B C18 1.230(7) . ?
O7 C26 1.256(5) . ?
O9 H9A 0.8900 . ?
O9 H9B 0.7501 . ?
O10 H10A 1.0067 . ?
O10 H10B 1.0066 . ?
N1 H1 0.75(4) . ?
N1 C8 1.346(4) . ?
N1 C9 1.461(5) . ?
N2 H2 0.98(5) . ?
N2 C10 1.336(5) . ?
N2 C11 1.450(5) . ?
N3 C25 1.469(5) . ?
N3 C26 1.332(6) . ?
N3 C28 1.481(6) . ?
C1 C2 1.500(5) . ?
C2 C3 1.397(6) . ?
C2 C7 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 C5 1.392(5) . ?
C4 C10 1.490(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 C7 1.390(5) . ?
C6 C8 1.503(5) . ?
C7 H7 0.9500 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C9 C15 1.519(5) 5_765 ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(5) . ?
C12 C13 1.368(6) . ?
C12 C17 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.494(5) . ?
C19 C20 1.390(5) . ?
C19 C24 1.371(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 C23 1.383(5) . ?
C22 C25 1.503(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.474(6) . ?
C27 C27 1.322(8) 5_666 ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(8) . ?
C29 C30A 1.413(18) . ?
C29 C30B 1.374(11) . ?
C29 C34A 1.331(18) . ?
C29 C34B 1.393(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.365(11) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.366(11) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.353(12) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.381(11) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.374(12) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.374(11) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.366(11) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.380(11) . ?
C34A H34A 0.9500 . ?
C34B H34B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 92.5(2) . 7_565 ?
O1 Co1 O6B 168.7(3) . 7_565 ?
O1 Co1 O6B 76.3(3) . . ?
O1 Co1 O6B 76.3(3) 7_565 7_565 ?
O1 Co1 O6B 168.7(3) 7_565 . ?
O1 Co1 O8 88.98(12) 7_565 . ?
O1 Co1 O8 88.98(12) . . ?
O1 Co1 O11 88.42(14) 7_565 . ?
O1 Co1 O11 88.42(14) . . ?
O6A Co1 O1 164.8(4) . 7_565 ?
O6A Co1 O1 164.8(4) 7_565 . ?
O6A Co1 O1 99.6(4) . . ?
O6A Co1 O1 99.6(4) 7_565 7_565 ?
O6A Co1 O6A 67.1(7) 7_565 . ?
O6A Co1 O6B 25.7(2) 7_565 7_565 ?
O6A Co1 O6B 91.7(6) . 7_565 ?
O6A Co1 O8 100.33(19) . . ?
O6A Co1 O8 100.33(19) 7_565 . ?
O6A Co1 O11 82.8(2) 7_565 . ?
O6A Co1 O11 82.8(2) . . ?
O6B Co1 O6B 114.8(5) 7_565 . ?
O6B Co1 O8 89.1(2) 7_565 . ?
O6B Co1 O8 89.1(2) . . ?
O6B Co1 O11 92.9(2) . . ?
O6B Co1 O11 92.9(2) 7_565 . ?
O11 Co1 O8 176.24(17) . . ?
O5 Co2 O5 100.0(2) 7_565 . ?
O5 Co2 O8 94.17(12) 7_565 . ?
O5 Co2 O8 94.17(12) . . ?
O5 Co2 O9 86.81(12) . 7_565 ?
O5 Co2 O9 171.69(12) . . ?
O5 Co2 O9 171.69(12) 7_565 7_565 ?
O5 Co2 O9 86.82(12) 7_565 . ?
O8 Co2 O9 89.99(11) . . ?
O8 Co2 O9 89.99(11) . 7_565 ?
O9 Co2 O9 86.00(15) . 7_565 ?
O10 Co2 O5 84.76(13) . . ?
O10 Co2 O5 84.76(13) . 7_565 ?
O10 Co2 O8 178.33(16) . . ?
O10 Co2 O9 91.23(12) . . ?
O10 Co2 O9 91.23(12) . 7_565 ?
C1 O1 Co1 129.3(3) . . ?
C18 O5 Co2 134.2(3) . . ?
C18 O6A Co1 129.4(5) . . ?
C18 O6B Co1 124.6(6) . . ?
Co2 O8 Co1 108.25(15) . . ?
Co2 O9 H9A 110.9 . . ?
Co2 O9 H9B 98.1 . . ?
H9A O9 H9B 130.2 . . ?
Co2 O10 H10A 116.3 . . ?
Co2 O10 H10B 116.8 . . ?
H10A O10 H10B 97.1 . . ?
C8 N1 H1 120(3) . . ?
C8 N1 C9 123.0(3) . . ?
C9 N1 H1 115(3) . . ?
C10 N2 H2 117(3) . . ?
C10 N2 C11 123.5(3) . . ?
C11 N2 H2 120(3) . . ?
C25 N3 C28 117.5(4) . . ?
C26 N3 C25 123.4(4) . . ?
C26 N3 C28 118.9(4) . . ?
O1 C1 C2 116.5(4) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 119.1(3) . . ?
C3 C2 C1 118.5(3) . . ?
C7 C2 C1 121.6(4) . . ?
C7 C2 C3 119.9(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C10 118.7(3) . . ?
C5 C4 C10 122.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 C8 121.4(3) . . ?
C7 C6 C8 119.6(3) . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 N1 122.2(3) . . ?
O3 C8 C6 121.0(3) . . ?
N1 C8 C6 116.8(3) . . ?
N1 C9 H9C 109.4 . . ?
N1 C9 H9D 109.4 . . ?
N1 C9 C15 111.3(3) . 5_765 ?
H9C C9 H9D 108.0 . . ?
C15 C9 H9C 109.4 5_765 . ?
C15 C9 H9D 109.4 5_765 . ?
O4 C10 N2 121.7(4) . . ?
O4 C10 C4 120.6(3) . . ?
N2 C10 C4 117.6(3) . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C12 112.6(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 C17 118.6(4) . . ?
C17 C12 C11 121.4(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C9 120.9(4) . 5_765 ?
C14 C15 C16 118.4(4) . . ?
C16 C15 C9 120.8(3) . 5_765 ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 120.6(4) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
O5 C18 O6A 122.0(5) . . ?
O5 C18 O6B 121.3(5) . . ?
O5 C18 C19 118.8(3) . . ?
O6A C18 C19 115.5(4) . . ?
O6B C18 C19 114.7(4) . . ?
C20 C19 C18 119.2(4) . . ?
C24 C19 C18 121.8(3) . . ?
C24 C19 C20 118.9(4) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 118.6(4) . . ?
C21 C22 C25 121.4(4) . . ?
C23 C22 C25 120.0(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.6(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
N3 C25 C22 114.9(3) . . ?
N3 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
C22 C25 H25A 108.5 . . ?
C22 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
O7 C26 N3 121.1(4) . . ?
O7 C26 C27 118.5(4) . . ?
N3 C26 C27 120.4(3) . . ?
C26 C27 H27 119.6 . . ?
C27 C27 C26 120.8(4) 5_666 . ?
C27 C27 H27 119.6 5_666 . ?
N3 C28 H28A 109.0 . . ?
N3 C28 H28B 109.0 . . ?
N3 C28 C29 113.0(4) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C30A C29 C28 112.3(9) . . ?
C30B C29 C28 127.6(8) . . ?
C30B C29 C34B 116.4(10) . . ?
C34A C29 C28 127.9(10) . . ?
C34A C29 C30A 119.5(12) . . ?
C34B C29 C28 115.8(8) . . ?
C29 C30A H30A 120.7 . . ?
C31A C30A C29 118.5(14) . . ?
C31A C30A H30A 120.7 . . ?
C29 C30B H30B 118.4 . . ?
C31B C30B C29 123.1(12) . . ?
C31B C30B H30B 118.4 . . ?
C30A C31A H31A 119.6 . . ?
C32A C31A C30A 120.9(14) . . ?
C32A C31A H31A 119.6 . . ?
C30B C31B H31B 120.4 . . ?
C30B C31B C32B 119.2(12) . . ?
C32B C31B H31B 120.4 . . ?
C31A C32A H32A 119.9 . . ?
C31A C32A C33A 120.2(12) . . ?
C33A C32A H32A 119.9 . . ?
C31B C32B H32B 120.1 . . ?
C33B C32B C31B 119.8(11) . . ?
C33B C32B H32B 120.1 . . ?
C32A C33A H33A 120.4 . . ?
C34A C33A C32A 119.2(13) . . ?
C34A C33A H33A 120.4 . . ?
C32B C33B H33B 120.2 . . ?
C32B C33B C34B 119.6(12) . . ?
C34B C33B H33B 120.2 . . ?
C29 C34A C33A 121.5(14) . . ?
C29 C34A H34A 119.2 . . ?
C33A C34A H34A 119.2 . . ?
C29 C34B H34B 119.2 . . ?
C33B C34B C29 121.7(12) . . ?
C33B C34B H34B 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O4 0.89 2.00 2.839(4) 156.6 4_455 yes
O10 H10A O1 1.01 1.76 2.667(5) 148.2 4_455 yes
O10 H10B O1 1.01 1.85 2.667(5) 135.7 6_556 yes
N1 H1 O7 0.75(4) 2.25(4) 2.995(4) 173(4) 2_664 yes
N2 H2 O7 0.98(5) 2.05(5) 3.002(4) 165(4) 2_664 yes
C5 H5 O7 0.95 2.10 3.020(4) 161.2 2_664 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -27.3(8) . . . . ?
Co1 O1 C1 C2 151.7(3) . . . . ?
Co1 O6A C18 O5 42.6(12) . . . . ?
Co1 O6A C18 C19 -159.4(6) . . . . ?
Co1 O6B C18 O5 -56.1(12) . . . . ?
Co1 O6B C18 C19 149.7(5) . . . . ?
Co2 O5 C18 O6A -7.4(9) . . . . ?
Co2 O5 C18 O6B 42.1(9) . . . . ?
Co2 O5 C18 C19 -164.7(3) . . . . ?
O1 C1 C2 C3 -4.1(6) . . . . ?
O1 C1 C2 C7 176.9(4) . . . . ?
O2 C1 C2 C3 175.0(4) . . . . ?
O2 C1 C2 C7 -4.0(6) . . . . ?
O5 C18 C19 C20 -179.8(5) . . . . ?
O5 C18 C19 C24 -0.3(7) . . . . ?
O6A C18 C19 C20 21.5(8) . . . . ?
O6A C18 C19 C24 -159.0(7) . . . . ?
O6B C18 C19 C20 -24.8(9) . . . . ?
O6B C18 C19 C24 154.7(8) . . . . ?
O7 C26 C27 C27 -7.3(7) . . . 5_666 ?
N2 C11 C12 C13 -65.2(5) . . . . ?
N2 C11 C12 C17 116.5(4) . . . . ?
N3 C26 C27 C27 171.1(4) . . . 5_666 ?
N3 C28 C29 C30A -106.5(11) . . . . ?
N3 C28 C29 C30B -118.8(11) . . . . ?
N3 C28 C29 C34A 68(2) . . . . ?
N3 C28 C29 C34B 66(2) . . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C1 C2 C7 C6 177.6(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C10 -175.9(4) . . . . ?
C3 C2 C7 C6 -1.4(6) . . . . ?
C3 C4 C5 C6 -3.6(5) . . . . ?
C3 C4 C10 O4 -17.3(6) . . . . ?
C3 C4 C10 N2 160.7(4) . . . . ?
C4 C5 C6 C7 2.4(5) . . . . ?
C4 C5 C6 C8 -179.4(3) . . . . ?
C5 C4 C10 O4 164.7(4) . . . . ?
C5 C4 C10 N2 -17.3(6) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C5 C6 C8 O3 -158.0(3) . . . . ?
C5 C6 C8 N1 22.3(5) . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
C7 C6 C8 O3 20.1(5) . . . . ?
C7 C6 C8 N1 -159.5(3) . . . . ?
C8 N1 C9 C15 -146.1(4) . . . 5_765 ?
C8 C6 C7 C2 -178.1(3) . . . . ?
C9 N1 C8 O3 2.6(6) . . . . ?
C9 N1 C8 C6 -177.8(3) . . . . ?
C9 C15 C16 C17 -177.4(3) 5_765 . . . ?
C10 N2 C11 C12 146.1(4) . . . . ?
C10 C4 C5 C6 174.4(3) . . . . ?
C11 N2 C10 O4 -1.3(7) . . . . ?
C11 N2 C10 C4 -179.3(4) . . . . ?
C11 C12 C13 C14 -177.4(4) . . . . ?
C11 C12 C17 C16 177.5(3) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C12 C17 C16 -0.8(6) . . . . ?
C13 C14 C15 C9 177.5(4) . . . 5_765 ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C15 C16 C17 C12 -0.2(6) . . . . ?
C17 C12 C13 C14 1.0(6) . . . . ?
C18 C19 C20 C21 179.2(5) . . . . ?
C18 C19 C24 C23 -178.5(4) . . . . ?
C19 C20 C21 C22 -0.8(8) . . . . ?
C20 C19 C24 C23 1.0(7) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C20 C21 C22 C25 179.5(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C21 C22 C25 N3 40.7(6) . . . . ?
C22 C23 C24 C19 -0.5(7) . . . . ?
C23 C22 C25 N3 -141.1(4) . . . . ?
C24 C19 C20 C21 -0.3(7) . . . . ?
C25 N3 C26 O7 179.7(4) . . . . ?
C25 N3 C26 C27 1.3(6) . . . . ?
C25 N3 C28 C29 86.4(5) . . . . ?
C25 C22 C23 C24 -178.9(4) . . . . ?
C26 N3 C25 C22 71.1(5) . . . . ?
C26 N3 C28 C29 -98.8(5) . . . . ?
C28 N3 C25 C22 -114.4(4) . . . . ?
C28 N3 C26 O7 5.2(6) . . . . ?
C28 N3 C26 C27 -173.2(4) . . . . ?
C28 C29 C30A C31A 176.4(11) . . . . ?
C28 C29 C30B C31B -176.9(9) . . . . ?
C28 C29 C34A C33A -178.1(19) . . . . ?
C28 C29 C34B C33B 180(2) . . . . ?
C29 C30A C31A C32A -0.3(18) . . . . ?
C29 C30B C31B C32B -0.1(17) . . . . ?
C30A C29 C34A C33A -4(4) . . . . ?
C30A C31A C32A C33A 2.0(19) . . . . ?
C30B C29 C34B C33B 4(4) . . . . ?
C30B C31B C32B C33B -1(2) . . . . ?
C31A C32A C33A C34A -4(3) . . . . ?
C31B C32B C33B C34B 3(3) . . . . ?
C32A C33A C34A C29 5(5) . . . . ?
C32B C33B C34B C29 -5(4) . . . . ?
C34A C29 C30A C31A 1(3) . . . . ?
C34B C29 C30B C31B -2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.205 -0.359 0.852 2464.7 499.4 '8 DMF,16 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
