# Supplementary Information (SI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_20GLA136
_database_code_depnum_ccdc_archive 'CCDC 2281061'
loop_
_audit_author_name
_audit_author_address
'Antonio L. Llamas-Saiz'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MO_109
_chemical_formula_moiety         'C26 H20 Co N14 O8, C2 H3 N, 3(H2 O)'
_chemical_formula_sum            'C28 H29 Co N15 O11'
_chemical_formula_iupac          ?
_chemical_formula_weight         810.59

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8428(5)
_cell_length_b                   12.8667(6)
_cell_length_c                   13.2049(7)
_cell_angle_alpha                71.4184(17)
_cell_angle_beta                 72.7316(16)
_cell_angle_gamma                81.3449(17)
_cell_volume                     1664.30(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.3914
_cell_measurement_theta_max      37.6115
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.181
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             834

_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            32366
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         37.84
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             32366
_reflns_number_gt                28539
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1280
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.141
_refine_ls_number_reflns         32366
_refine_ls_number_parameters     558
_refine_ls_number_restraints     117
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+2.1687P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.31285(2) 0.51840(2) 0.29288(2) 0.00979(4) Uani d . . . 1.0 . .
N N1 0.26809(13) 0.51318(12) 0.45970(11) 0.0107(2) Uani d . . . 1.0 . .
C C2 0.17165(15) 0.45284(13) 0.53430(13) 0.0107(2) Uani d . . . 1.0 . .
C C3 0.13548(17) 0.45166(15) 0.64488(14) 0.0138(3) Uani d . . . 1.0 . .
H H3 0.068858 0.407408 0.697507 0.017 Uiso calc U . R 1.0 . .
C C4 0.19989(17) 0.51736(16) 0.67627(14) 0.0151(3) Uani d . . . 1.0 . .
H H4 0.175103 0.519831 0.750815 0.018 Uiso calc U . R 1.0 . .
C C5 0.30005(17) 0.57926(15) 0.59942(14) 0.0142(3) Uani d . . . 1.0 . .
H H5 0.344545 0.623952 0.620268 0.017 Uiso calc U . R 1.0 . .
C C6 0.33311(15) 0.57363(13) 0.49066(13) 0.0109(2) Uani d . . . 1.0 . .
N N11 0.14724(14) 0.41886(12) 0.37188(12) 0.0115(2) Uani d . . . 1.0 . .
N N12 0.09273(14) 0.35395(13) 0.34096(12) 0.0130(2) Uani d . . . 1.0 . .
N N13 0.02327(14) 0.28711(12) 0.43410(12) 0.0121(2) Uani d . . . 1.0 . .
C C14 0.03273(16) 0.30743(14) 0.52573(14) 0.0129(3) Uani d . . . 1.0 . .
H H14 -0.007079 0.271038 0.600972 0.015 Uiso calc U . R 1.0 . .
C C15 0.11326(15) 0.39296(13) 0.48507(13) 0.0106(2) Uani d . . . 1.0 . .
C C16 -0.03599(16) 0.19740(14) 0.42526(15) 0.0137(3) Uani d . . . 1.0 . .
H H16A -0.087837 0.226531 0.370719 0.016 Uiso calc U . R 1.0 . .
H H16B -0.094845 0.162011 0.497885 0.016 Uiso calc U . R 1.0 . .
C C17 0.06787(17) 0.11237(14) 0.38879(14) 0.0136(3) Uani d . . . 1.0 . .
O O18 0.18014(13) 0.11454(12) 0.39011(13) 0.0190(3) Uani d . . . 1.0 . .
O O19 0.02832(14) 0.04025(12) 0.35814(12) 0.0173(2) Uani d . . . 1.0 . .
H H19 -0.061(3) 0.0555(15) 0.362(2) 0.021 Uiso calc U . R 1.0 . .
N N21 0.45916(15) 0.61111(12) 0.29929(12) 0.0125(2) Uani d . . . 1.0 . .
N N22 0.55505(15) 0.66845(13) 0.22752(13) 0.0142(2) Uani d . . . 1.0 . .
N N23 0.59564(14) 0.72183(12) 0.28304(12) 0.0133(2) Uani d . . . 1.0 . .
C C24 0.52608(16) 0.70070(14) 0.38965(14) 0.0126(2) Uani d . . . 1.0 . .
H H24 0.535767 0.72882 0.445032 0.015 Uiso calc U . R 1.0 . .
C C25 0.43771(16) 0.62904(13) 0.40007(13) 0.0116(2) Uani d . . . 1.0 . .
C C26 0.69644(18) 0.79877(15) 0.22519(16) 0.0166(3) Uani d . . . 1.0 . .
H H26A 0.75553 0.774797 0.162459 0.02 Uiso calc U . R 1.0 . .
H H26B 0.747494 0.798259 0.276309 0.02 Uiso calc U . R 1.0 . .
C C27 0.64087(18) 0.91648(15) 0.18096(15) 0.0159(3) Uani d . . . 1.0 . .
O O28 0.52662(15) 0.93004(13) 0.17413(13) 0.0216(3) Uani d . . . 1.0 . .
O O29 0.71866(16) 0.99017(13) 0.15346(14) 0.0230(3) Uani d . . . 1.0 . .
N N31 0.32513(13) 0.50790(12) 0.13528(11) 0.0107(2) Uani d . . . 1.0 . .
C C32 0.37281(15) 0.41390(14) 0.10991(13) 0.0110(2) Uani d . . . 1.0 . .
C C33 0.37537(17) 0.40033(15) 0.00876(14) 0.0134(3) Uani d . . . 1.0 . .
H H33 0.408792 0.333653 -0.008604 0.016 Uiso calc U . R 1.0 . .
C C34 0.32703(17) 0.48829(16) -0.06621(14) 0.0145(3) Uani d . . . 1.0 . .
H H34 0.327062 0.48145 -0.135762 0.017 Uiso calc U . R 1.0 . .
C C35 0.27893(17) 0.58558(15) -0.04025(14) 0.0143(3) Uani d . . . 1.0 . .
H H35 0.246596 0.645787 -0.09125 0.017 Uiso calc U . R 1.0 . .
C C36 0.27952(15) 0.59223(14) 0.06291(13) 0.0113(2) Uani d . . . 1.0 . .
N N41 0.42616(14) 0.36900(12) 0.28448(12) 0.0115(2) Uani d . . . 1.0 . .
N N42 0.48104(15) 0.29135(12) 0.35230(12) 0.0129(2) Uani d . . . 1.0 . .
N N43 0.51465(14) 0.20750(12) 0.30812(12) 0.0124(2) Uani d . . . 1.0 . .
C C44 0.48349(16) 0.23058(14) 0.21107(14) 0.0123(2) Uani d . . . 1.0 . .
H H44 0.498274 0.185057 0.163861 0.015 Uiso calc U . R 1.0 . .
C C45 0.42539(15) 0.33521(13) 0.19636(13) 0.0111(2) Uani d . . . 1.0 . .
C C46 0.58898(17) 0.11273(14) 0.35983(15) 0.0139(3) Uani d . . . 1.0 . .
H H46A 0.576495 0.048082 0.339492 0.017 Uiso calc U . R 1.0 . .
H H46B 0.557344 0.096321 0.441402 0.017 Uiso calc U . R 1.0 . .
C C47 0.73321(17) 0.13345(15) 0.32316(14) 0.0137(3) Uani d . . . 1.0 . .
O O48 0.77151(14) 0.22467(12) 0.26895(12) 0.0190(2) Uani d . . . 1.0 . .
O O49 0.80197(14) 0.04690(11) 0.36013(13) 0.0178(2) Uani d . . . 1.0 . .
N N51 0.23258(15) 0.67435(12) 0.21242(12) 0.0134(2) Uani d . . . 1.0 . .
N N52 0.20556(16) 0.76973(13) 0.23349(13) 0.0151(2) Uani d . . . 1.0 . .
N N53 0.19459(15) 0.84378(13) 0.13820(13) 0.0145(2) Uani d . . . 1.0 . .
C C54 0.21338(18) 0.79737(15) 0.05607(15) 0.0158(3) Uani d . . . 1.0 . .
H H54 0.209975 0.83255 -0.018241 0.019 Uiso calc U . R 1.0 . .
C C55 0.23846(16) 0.68803(14) 0.10417(13) 0.0122(2) Uani d . . . 1.0 . .
C C56 0.1658(2) 0.95986(18) 0.1332(2) 0.0160(4) Uani d U P D 0.926(3) A 1
H H56A 0.227636 1.00454 0.067958 0.019 Uiso calc U P R 0.926(3) A 1
H H56B 0.17791 0.971155 0.200296 0.019 Uiso calc U P R 0.926(3) A 1
C C57 0.0288(2) 0.99924(16) 0.12540(17) 0.0163(3) Uani d U P D 0.926(3) A 1
O O58 0.00368(18) 1.09313(14) 0.07607(17) 0.0265(4) Uani d U P D 0.926(3) A 1
O O59 -0.05393(18) 0.92278(14) 0.17850(16) 0.0213(3) Uani d U P D 0.926(3) A 1
H H59 -0.131(3) 0.9489(14) 0.169(2) 0.026 Uiso calc U P R 0.926(3) A 1
C C56B 0.129(2) 0.950(3) 0.132(3) 0.019(4) Uani d U P D 0.074(3) A 2
H H56C 0.150572 0.997397 0.0539 0.023 Uiso calc U P R 0.074(3) A 2
H H56D 0.156934 0.9856 0.176868 0.023 Uiso calc U P R 0.074(3) A 2
C C57B -0.013(2) 0.9401(18) 0.172(2) 0.018(3) Uani d U P D 0.074(3) A 2
O O58B -0.059(2) 0.8540(17) 0.2395(18) 0.026(4) Uani d U P D 0.074(3) A 2
O O59B -0.081(2) 1.0287(15) 0.1322(18) 0.023(4) Uani d U P D 0.074(3) A 2
H H59B -0.157277 1.01293 0.143771 0.028 Uiso calc U P R 0.074(3) A 2
N N61 0.0476(2) 0.3766(2) -0.08666(19) 0.0376(5) Uani d . . . 1.0 . .
C C62 0.0570(2) 0.3436(2) 0.00132(18) 0.0271(4) Uani d . . . 1.0 . .
C C63 0.0667(3) 0.3040(3) 0.1142(2) 0.0437(8) Uani d . . . 1.0 . .
H H63A 0.082024 0.365334 0.136877 0.066 Uiso calc U . R 1.0 . .
H H63B 0.13866 0.248255 0.119232 0.066 Uiso calc U . R 1.0 . .
H H63C -0.014129 0.271575 0.163002 0.066 Uiso calc U . R 1.0 . .
O O1_1 0.4595(3) 1.13141(16) 0.02567(18) 0.0433(6) Uani d . . D 1.0 . .
H H1_1 0.476(4) 1.0607(11) 0.0740(17) 0.052 Uiso d U . D 1.0 . .
H H2_1 0.478(4) 1.120(2) -0.0456(10) 0.052 Uiso d U . D 1.0 . .
O O1_2 0.3470(2) -0.08248(17) 0.39755(16) 0.0374(5) Uani d . . D 1.0 . .
H H1_2 0.281(2) -0.0235(17) 0.393(2) 0.045 Uiso d U . D 1.0 . .
H H2_2 0.390(3) -0.079(2) 0.3219(7) 0.045 Uiso d U . D 1.0 . .
O O1_3 0.70496(18) -0.15700(14) 0.44877(15) 0.0271(3) Uani d . . D 1.0 . .
H H1_3 0.745(3) -0.0888(13) 0.4088(17) 0.033 Uiso d U . D 1.0 . .
H H2_3 0.721(3) -0.176(2) 0.5201(10) 0.033 Uiso d U . D 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1 . 2.0913(14) ?
Co1 N31 . 2.0919(13) ?
Co1 N41 . 2.1356(14) ?
Co1 N51 . 2.1395(15) ?
Co1 N21 . 2.1588(15) ?
Co1 N11 . 2.1638(15) ?
N1 C6 . 1.345(2) ?
N1 C2 . 1.346(2) ?
C2 C3 . 1.391(2) ?
C2 C15 . 1.459(2) ?
C3 C4 . 1.395(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.391(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.396(2) ?
C5 H5 . 0.95 ?
C6 C25 . 1.456(2) ?
N11 N12 . 1.312(2) ?
N11 C15 . 1.369(2) ?
N12 N13 . 1.338(2) ?
N13 C14 . 1.351(2) ?
N13 C16 . 1.454(2) ?
C14 C15 . 1.377(2) ?
C14 H14 . 0.95 ?
C16 C17 . 1.530(2) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 O18 . 1.227(2) ?
C17 O19 . 1.293(2) ?
O19 H19 . 0.95(3) ?
N21 N22 . 1.313(2) ?
N21 C25 . 1.369(2) ?
N22 N23 . 1.344(2) ?
N23 C24 . 1.346(2) ?
N23 C26 . 1.451(2) ?
C24 C25 . 1.376(2) ?
C24 H24 . 0.95 ?
C26 C27 . 1.539(3) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 O28 . 1.251(2) ?
C27 O29 . 1.258(2) ?
N31 C36 . 1.339(2) ?
N31 C32 . 1.345(2) ?
C32 C33 . 1.393(2) ?
C32 C45 . 1.459(2) ?
C33 C34 . 1.397(2) ?
C33 H33 . 0.95 ?
C34 C35 . 1.388(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.394(2) ?
C35 H35 . 0.95 ?
C36 C55 . 1.461(2) ?
N41 N42 . 1.312(2) ?
N41 C45 . 1.368(2) ?
N42 N43 . 1.339(2) ?
N43 C44 . 1.352(2) ?
N43 C46 . 1.450(2) ?
C44 C45 . 1.378(2) ?
C44 H44 . 0.95 ?
C46 C47 . 1.531(2) ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C47 O48 . 1.224(2) ?
C47 O49 . 1.286(2) ?
N51 N52 . 1.315(2) ?
N51 C55 . 1.367(2) ?
N52 N53 . 1.340(2) ?
N53 C54 . 1.349(2) ?
N53 C56B . 1.44(3) ?
N53 C56 . 1.463(3) ?
C54 C55 . 1.369(2) ?
C54 H54 . 0.95 ?
C56 C57 . 1.518(3) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C57 O58 . 1.209(2) ?
C57 O59 . 1.310(3) ?
O59 H59 . 0.88(4) ?
C56B C57B . 1.48(2) ?
C56B H56C . 0.99 ?
C56B H56D . 0.99 ?
C57B O58B . 1.24(2) ?
C57B O59B . 1.31(2) ?
O59B H59B . 0.84 ?
N61 C62 . 1.133(3) ?
C62 C63 . 1.444(3) ?
C63 H63A . 0.98 ?
C63 H63B . 0.98 ?
C63 H63C . 0.98 ?
O1_1 H1_1 . 0.9583(14) ?
O1_1 H2_1 . 0.9582(14) ?
O1_2 H1_2 . 0.9582(14) ?
O1_2 H2_2 . 0.9583(14) ?
O1_3 H1_3 . 0.9584(14) ?
O1_3 H2_3 . 0.9585(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Co1 N31 . . 169.02(5) ?
N1 Co1 N41 . . 104.41(5) ?
N31 Co1 N41 . . 75.66(5) ?
N1 Co1 N51 . . 105.23(6) ?
N31 Co1 N51 . . 75.87(5) ?
N41 Co1 N51 . . 150.20(6) ?
N1 Co1 N21 . . 75.98(5) ?
N31 Co1 N21 . . 114.96(6) ?
N41 Co1 N21 . . 98.82(6) ?
N51 Co1 N21 . . 85.36(6) ?
N1 Co1 N11 . . 75.65(5) ?
N31 Co1 N11 . . 93.43(5) ?
N41 Co1 N11 . . 86.67(6) ?
N51 Co1 N11 . . 103.65(6) ?
N21 Co1 N11 . . 151.58(5) ?
C6 N1 C2 . . 120.58(14) ?
C6 N1 Co1 . . 119.43(11) ?
C2 N1 Co1 . . 119.95(10) ?
N1 C2 C3 . . 121.38(15) ?
N1 C2 C15 . . 112.48(13) ?
C3 C2 C15 . . 126.14(15) ?
C2 C3 C4 . . 118.06(16) ?
C2 C3 H3 . . 121.0 ?
C4 C3 H3 . . 121.0 ?
C5 C4 C3 . . 120.60(15) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 117.88(15) ?
C4 C5 H5 . . 121.1 ?
C6 C5 H5 . . 121.1 ?
N1 C6 C5 . . 121.43(15) ?
N1 C6 C25 . . 112.75(14) ?
C5 C6 C25 . . 125.81(15) ?
N12 N11 C15 . . 109.86(14) ?
N12 N11 Co1 . . 133.87(11) ?
C15 N11 Co1 . . 113.42(10) ?
N11 N12 N13 . . 106.28(13) ?
N12 N13 C14 . . 112.12(14) ?
N12 N13 C16 . . 118.17(14) ?
C14 N13 C16 . . 129.19(15) ?
N13 C14 C15 . . 104.18(14) ?
N13 C14 H14 . . 127.9 ?
C15 C14 H14 . . 127.9 ?
N11 C15 C14 . . 107.55(14) ?
N11 C15 C2 . . 117.28(14) ?
C14 C15 C2 . . 135.06(15) ?
N13 C16 C17 . . 110.43(14) ?
N13 C16 H16A . . 109.6 ?
C17 C16 H16A . . 109.6 ?
N13 C16 H16B . . 109.6 ?
C17 C16 H16B . . 109.6 ?
H16A C16 H16B . . 108.1 ?
O18 C17 O19 . . 123.86(17) ?
O18 C17 C16 . . 120.68(16) ?
O19 C17 C16 . . 115.46(15) ?
C17 O19 H19 . . 109.5 ?
N22 N21 C25 . . 109.61(14) ?
N22 N21 Co1 . . 136.37(11) ?
C25 N21 Co1 . . 113.22(11) ?
N21 N22 N23 . . 106.23(14) ?
N22 N23 C24 . . 112.14(14) ?
N22 N23 C26 . . 120.21(15) ?
C24 N23 C26 . . 127.46(15) ?
N23 C24 C25 . . 104.19(14) ?
N23 C24 H24 . . 127.9 ?
C25 C24 H24 . . 127.9 ?
N21 C25 C24 . . 107.83(15) ?
N21 C25 C6 . . 117.87(14) ?
C24 C25 C6 . . 134.31(15) ?
N23 C26 C27 . . 112.11(15) ?
N23 C26 H26A . . 109.2 ?
C27 C26 H26A . . 109.2 ?
N23 C26 H26B . . 109.2 ?
C27 C26 H26B . . 109.2 ?
H26A C26 H26B . . 107.9 ?
O28 C27 O29 . . 126.59(19) ?
O28 C27 C26 . . 118.55(16) ?
O29 C27 C26 . . 114.84(17) ?
C36 N31 C32 . . 120.65(14) ?
C36 N31 Co1 . . 119.93(11) ?
C32 N31 Co1 . . 119.33(11) ?
N31 C32 C33 . . 121.53(15) ?
N31 C32 C45 . . 112.18(13) ?
C33 C32 C45 . . 126.20(15) ?
C32 C33 C34 . . 117.61(16) ?
C32 C33 H33 . . 121.2 ?
C34 C33 H33 . . 121.2 ?
C35 C34 C33 . . 120.76(15) ?
C35 C34 H34 . . 119.6 ?
C33 C34 H34 . . 119.6 ?
C34 C35 C36 . . 117.98(15) ?
C34 C35 H35 . . 121.0 ?
C36 C35 H35 . . 121.0 ?
N31 C36 C35 . . 121.46(15) ?
N31 C36 C55 . . 111.97(14) ?
C35 C36 C55 . . 126.51(15) ?
N42 N41 C45 . . 109.92(13) ?
N42 N41 Co1 . . 135.23(11) ?
C45 N41 Co1 . . 113.83(11) ?
N41 N42 N43 . . 106.28(13) ?
N42 N43 C44 . . 112.07(14) ?
N42 N43 C46 . . 118.93(14) ?
C44 N43 C46 . . 128.61(14) ?
N43 C44 C45 . . 104.16(14) ?
N43 C44 H44 . . 127.9 ?
C45 C44 H44 . . 127.9 ?
N41 C45 C44 . . 107.56(14) ?
N41 C45 C32 . . 117.15(14) ?
C44 C45 C32 . . 135.20(15) ?
N43 C46 C47 . . 111.04(14) ?
N43 C46 H46A . . 109.4 ?
C47 C46 H46A . . 109.4 ?
N43 C46 H46B . . 109.4 ?
C47 C46 H46B . . 109.4 ?
H46A C46 H46B . . 108.0 ?
O48 C47 O49 . . 126.97(17) ?
O48 C47 C46 . . 121.10(16) ?
O49 C47 C46 . . 111.87(15) ?
N52 N51 C55 . . 109.84(14) ?
N52 N51 Co1 . . 134.02(12) ?
C55 N51 Co1 . . 113.98(11) ?
N51 N52 N53 . . 105.87(14) ?
N52 N53 C54 . . 112.23(15) ?
N52 N53 C56B . . 123.6(13) ?
C54 N53 C56B . . 120.9(13) ?
N52 N53 C56 . . 119.70(16) ?
C54 N53 C56 . . 128.07(17) ?
N53 C54 C55 . . 104.27(15) ?
N53 C54 H54 . . 127.9 ?
C55 C54 H54 . . 127.9 ?
N51 C55 C54 . . 107.78(15) ?
N51 C55 C36 . . 117.51(14) ?
C54 C55 C36 . . 134.40(16) ?
N53 C56 C57 . . 112.46(18) ?
N53 C56 H56A . . 109.1 ?
C57 C56 H56A . . 109.1 ?
N53 C56 H56B . . 109.1 ?
C57 C56 H56B . . 109.1 ?
H56A C56 H56B . . 107.8 ?
O58 C57 O59 . . 126.1(2) ?
O58 C57 C56 . . 120.9(2) ?
O59 C57 C56 . . 112.98(18) ?
C57 O59 H59 . . 109.5 ?
N53 C56B C57B . . 110.(2) ?
N53 C56B H56C . . 109.6 ?
C57B C56B H56C . . 109.6 ?
N53 C56B H56D . . 109.6 ?
C57B C56B H56D . . 109.6 ?
H56C C56B H56D . . 108.1 ?
O58B C57B O59B . . 125.(2) ?
O58B C57B C56B . . 121.(2) ?
O59B C57B C56B . . 114.(2) ?
C57B O59B H59B . . 109.5 ?
N61 C62 C63 . . 178.4(3) ?
C62 C63 H63A . . 109.5 ?
C62 C63 H63B . . 109.5 ?
H63A C63 H63B . . 109.5 ?
C62 C63 H63C . . 109.5 ?
H63A C63 H63C . . 109.5 ?
H63B C63 H63C . . 109.5 ?
H1_1 O1_1 H2_1 . . 104.5(2) ?
H1_2 O1_2 H2_2 . . 104.5(2) ?
H1_3 O1_3 H2_3 . . 104.4(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . 0.6(2) ?
Co1 N1 C2 C3 . . . . -176.97(12) ?
C6 N1 C2 C15 . . . . -179.86(14) ?
Co1 N1 C2 C15 . . . . 2.61(18) ?
N1 C2 C3 C4 . . . . 1.7(3) ?
C15 C2 C3 C4 . . . . -177.86(16) ?
C2 C3 C4 C5 . . . . -2.0(3) ?
C3 C4 C5 C6 . . . . 0.2(3) ?
C2 N1 C6 C5 . . . . -2.5(2) ?
Co1 N1 C6 C5 . . . . 175.08(12) ?
C2 N1 C6 C25 . . . . 177.25(14) ?
Co1 N1 C6 C25 . . . . -5.21(18) ?
C4 C5 C6 N1 . . . . 2.0(3) ?
C4 C5 C6 C25 . . . . -177.64(16) ?
C15 N11 N12 N13 . . . . 0.41(18) ?
Co1 N11 N12 N13 . . . . 159.40(12) ?
N11 N12 N13 C14 . . . . -0.41(19) ?
N11 N12 N13 C16 . . . . -172.93(14) ?
N12 N13 C14 C15 . . . . 0.24(19) ?
C16 N13 C14 C15 . . . . 171.72(16) ?
N12 N11 C15 C14 . . . . -0.27(19) ?
Co1 N11 C15 C14 . . . . -163.91(11) ?
N12 N11 C15 C2 . . . . 176.41(14) ?
Co1 N11 C15 C2 . . . . 12.77(18) ?
N13 C14 C15 N11 . . . . 0.02(18) ?
N13 C14 C15 C2 . . . . -175.80(17) ?
N1 C2 C15 N11 . . . . -10.3(2) ?
C3 C2 C15 N11 . . . . 169.23(16) ?
N1 C2 C15 C14 . . . . 165.18(18) ?
C3 C2 C15 C14 . . . . -15.3(3) ?
N12 N13 C16 C17 . . . . 67.88(19) ?
C14 N13 C16 C17 . . . . -103.2(2) ?
N13 C16 C17 O18 . . . . 12.9(2) ?
N13 C16 C17 O19 . . . . -167.45(15) ?
C25 N21 N22 N23 . . . . 0.74(19) ?
Co1 N21 N22 N23 . . . . 169.34(13) ?
N21 N22 N23 C24 . . . . -0.7(2) ?
N21 N22 N23 C26 . . . . -176.04(15) ?
N22 N23 C24 C25 . . . . 0.43(19) ?
C26 N23 C24 C25 . . . . 175.31(17) ?
N22 N21 C25 C24 . . . . -0.49(19) ?
Co1 N21 C25 C24 . . . . -171.96(11) ?
N22 N21 C25 C6 . . . . 179.05(15) ?
Co1 N21 C25 C6 . . . . 7.58(19) ?
N23 C24 C25 N21 . . . . 0.04(19) ?
N23 C24 C25 C6 . . . . -179.40(18) ?
N1 C6 C25 N21 . . . . -1.9(2) ?
C5 C6 C25 N21 . . . . 177.78(16) ?
N1 C6 C25 C24 . . . . 177.48(18) ?
C5 C6 C25 C24 . . . . -2.8(3) ?
N22 N23 C26 C27 . . . . 90.40(19) ?
C24 N23 C26 C27 . . . . -84.1(2) ?
N23 C26 C27 O28 . . . . -16.8(2) ?
N23 C26 C27 O29 . . . . 164.19(16) ?
C36 N31 C32 C33 . . . . -0.7(2) ?
Co1 N31 C32 C33 . . . . 175.85(12) ?
C36 N31 C32 C45 . . . . 176.15(14) ?
Co1 N31 C32 C45 . . . . -7.35(18) ?
N31 C32 C33 C34 . . . . 0.3(3) ?
C45 C32 C33 C34 . . . . -176.04(16) ?
C32 C33 C34 C35 . . . . 0.3(3) ?
C33 C34 C35 C36 . . . . -0.5(3) ?
C32 N31 C36 C35 . . . . 0.4(2) ?
Co1 N31 C36 C35 . . . . -176.05(13) ?
C32 N31 C36 C55 . . . . -177.12(14) ?
Co1 N31 C36 C55 . . . . 6.39(19) ?
C34 C35 C36 N31 . . . . 0.1(3) ?
C34 C35 C36 C55 . . . . 177.33(17) ?
C45 N41 N42 N43 . . . . -0.42(19) ?
Co1 N41 N42 N43 . . . . 166.84(13) ?
N41 N42 N43 C44 . . . . 0.8(2) ?
N41 N42 N43 C46 . . . . 174.25(15) ?
N42 N43 C44 C45 . . . . -0.83(19) ?
C46 N43 C44 C45 . . . . -173.49(16) ?
N42 N41 C45 C44 . . . . -0.08(19) ?
Co1 N41 C45 C44 . . . . -170.31(11) ?
N42 N41 C45 C32 . . . . -177.32(14) ?
Co1 N41 C45 C32 . . . . 12.45(18) ?
N43 C44 C45 N41 . . . . 0.54(18) ?
N43 C44 C45 C32 . . . . 177.05(18) ?
N31 C32 C45 N41 . . . . -3.8(2) ?
C33 C32 C45 N41 . . . . 172.86(16) ?
N31 C32 C45 C44 . . . . 179.98(18) ?
C33 C32 C45 C44 . . . . -3.4(3) ?
N42 N43 C46 C47 . . . . -81.86(19) ?
C44 N43 C46 C47 . . . . 90.4(2) ?
N43 C46 C47 O48 . . . . 8.7(2) ?
N43 C46 C47 O49 . . . . -174.06(14) ?
C55 N51 N52 N53 . . . . -0.11(19) ?
Co1 N51 N52 N53 . . . . 161.63(13) ?
N51 N52 N53 C54 . . . . 0.4(2) ?
N51 N52 N53 C56B . . . . 160.3(12) ?
N51 N52 N53 C56 . . . . -179.37(17) ?
N52 N53 C54 C55 . . . . -0.5(2) ?
C56B N53 C54 C55 . . . . -161.0(11) ?
C56 N53 C54 C55 . . . . 179.24(18) ?
N52 N51 C55 C54 . . . . -0.2(2) ?
Co1 N51 C55 C54 . . . . -165.92(12) ?
N52 N51 C55 C36 . . . . 174.38(15) ?
Co1 N51 C55 C36 . . . . 8.66(19) ?
N53 C54 C55 N51 . . . . 0.4(2) ?
N53 C54 C55 C36 . . . . -172.85(18) ?
N31 C36 C55 N51 . . . . -9.8(2) ?
C35 C36 C55 N51 . . . . 172.75(17) ?
N31 C36 C55 C54 . . . . 162.92(19) ?
C35 C36 C55 C54 . . . . -14.5(3) ?
N52 N53 C56 C57 . . . . -108.1(2) ?
C54 N53 C56 C57 . . . . 72.2(3) ?
N53 C56 C57 O58 . . . . -148.6(2) ?
N53 C56 C57 O59 . . . . 32.9(3) ?
N52 N53 C56B C57B . . . . -73.(3) ?
C54 N53 C56B C57B . . . . 85.(2) ?
N53 C56B C57B O58B . . . . 26.(4) ?
N53 C56B C57B O59B . . . . -155.(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O19 H19 O49 1_455 0.95 1.51 2.435(2) 162.8 ?
O59^a H59^a O29 1_455 0.88 1.69 2.569(2) 176.2 ?
O59B^b H59B^b O29 1_455 0.84 1.38 2.22(2) 175.3 ?
O1_1 H1_1 O28 . 0.9583(14) 1.899(6) 2.851(2) 172.(3) ?
O1_1 H2_1 O28 2_675 0.9582(14) 2.012(11) 2.944(2) 164.(3) ?
O1_2 H1_2 O18 . 0.9582(14) 1.938(8) 2.877(2) 166.(3) ?
O1_2 H2_2 O28 1_545 0.9583(14) 2.051(9) 2.984(3) 164.(3) ?
O1_3 H1_3 O49 . 0.9584(14) 1.795(6) 2.739(2) 168.(3) ?
O1_3 H2_3 O18 2_656 0.9585(14) 2.185(15) 2.983(2) 139.9(18) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_21GLA227
_database_code_depnum_ccdc_archive 'CCDC 2281066'
loop_
_audit_author_name
_audit_author_address
'Antonio L. Llamas-Saiz'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_21GLA227            
;
PROBLEM: D-H Bond Without Acceptor  O1_15^A  --H1_15^A  .     Please Check
RESPONSE: Due to the presence of several surrounding disordered water 
molecules (O1_15, O1_16, O1_17, and O1_18), it was challenging to determine 
the exact hydrogen bonding network in this region.
;
_vrf_PLAT420_21GLA227_2          
;
PROBLEM: D-H Bond Without Acceptor  O1_17^A  --H1_17^A  .     Please Check
RESPONSE: Due to the presence of several surrounding disordered water 
molecules (O1_15, O1_16, O1_17, and O1_18), it was challenging to determine 
the exact hydrogen bonding network in this region.
;
_vrf_PLAT430_21GLA227            
;
PROBLEM: Short Inter D...A Contact  O19_1    ..O4_6^B   .       2.54 Ang.
RESPONSE: The minor component of the disordered perchlorate anion, represented 
by atoms labelled with *_6, has a low occupancy of only 17%. This low 
occupancy makes it difficult to precisely determine its exact location. 
Additionally, the main component of the anion is not in close contact with the 
ligand molecule.
;
_vrf_PLAT430_21GLA227_2          
;
PROBLEM: Short Inter D...A Contact  N23_3    ..O3_6^B   .       2.80 Ang.
RESPONSE: he minor component of the disordered perchlorate anion, represented 
by atoms labelled with *_6, has a low occupancy of only 17%. This low 
occupancy makes it difficult to precisely determine its exact location. 
Additionally, the main component of the anion is not in close contact with the 
ligand molecule.
;
# Added during the CSD deposition process: Friday 22 March 2024 01:01 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            'MO282 - 21GLA227'
_chemical_formula_moiety         'C26 H21 Co N14 O8, Cl O4, 3(H2 O)'
_chemical_formula_sum            'C26 H27 Cl Co N14 O15'
_chemical_formula_iupac          ?
_chemical_formula_weight         869.99

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8758(10)
_cell_length_b                   15.7999(14)
_cell_length_c                   22.4832(18)
_cell_angle_alpha                102.685(3)
_cell_angle_beta                 100.768(3)
_cell_angle_gamma                106.576(3)
_cell_volume                     3481.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7310
_cell_measurement_theta_min      2.8108
_cell_measurement_theta_max      21.2166
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780

_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            139579
_diffrn_reflns_av_R_equivalents  0.1333
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             12733
_reflns_number_gt                8333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2200
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      0.958
_refine_ls_number_reflns         12733
_refine_ls_number_parameters     1394
_refine_ls_number_restraints     3415
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0938P)²+11.3605P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.59082(8) 0.10217(5) 0.36488(3) 0.0318(2) Uani d . . . 1.000000 . .
Co Co2 0.87757(8) 0.36766(5) 0.11960(4) 0.0382(2) Uani d . . . 1.000000 . .
N N1_1 0.5836(4) 0.1784(3) 0.3005(2) 0.0321(10) Uani d U . D 1.000000 . .
C C2_1 0.5846(5) 0.2657(4) 0.3194(2) 0.0330(11) Uani d U . D 1.000000 . .
C C3_1 0.5739(6) 0.3161(4) 0.2769(3) 0.0388(13) Uani d U . D 1.000000 . .
H H3_1 0.575289 0.377834 0.290447 0.047000 Uiso calc U . R 1.000000 . .
C C4_1 0.5610(6) 0.2743(4) 0.2138(3) 0.0444(14) Uani d U . D 1.000000 . .
H H4_1 0.552698 0.307752 0.183804 0.053000 Uiso calc U . R 1.000000 . .
C C5_1 0.5602(6) 0.1854(4) 0.1939(3) 0.0410(13) Uani d U . D 1.000000 . .
H H5_1 0.551670 0.156835 0.150796 0.049000 Uiso calc U . R 1.000000 . .
C C6_1 0.5723(6) 0.1388(4) 0.2391(2) 0.0371(12) Uani d U . D 1.000000 . .
N N11_1 0.5938(5) 0.2329(3) 0.4200(2) 0.0334(10) Uani d U . D 1.000000 . .
N N12_1 0.6093(5) 0.2722(3) 0.4798(2) 0.0351(10) Uani d U . D 1.000000 . .
N N13_1 0.6244(4) 0.3612(3) 0.4853(2) 0.0314(10) Uani d U . D 1.000000 . .
C C14_1 0.6169(6) 0.3788(4) 0.4288(2) 0.0352(12) Uani d U . D 1.000000 . .
H H14_1 0.623757 0.435970 0.420250 0.042000 Uiso calc U . R 1.000000 . .
C C15_1 0.5972(5) 0.2963(3) 0.3867(2) 0.0311(11) Uani d U . D 1.000000 . .
C C16_1 0.6428(5) 0.4228(4) 0.5471(2) 0.0355(12) Uani d U . D 1.000000 . .
H H16A_1 0.703666 0.484787 0.550576 0.043000 Uiso calc U . R 1.000000 . .
H H16B_1 0.685927 0.400097 0.580024 0.043000 Uiso calc U . R 1.000000 . .
C C17_1 0.5139(5) 0.4316(4) 0.5601(3) 0.0387(13) Uani d U . D 1.000000 . .
O O18_1 0.4097(4) 0.4046(3) 0.51581(19) 0.0418(10) Uani d U . D 1.000000 . .
O O19_1 0.5227(4) 0.4689(3) 0.61761(19) 0.0469(11) Uani d U . D 1.000000 . .
N N21_1 0.5863(5) 0.0102(3) 0.2784(2) 0.0377(11) Uani d U . D 1.000000 . .
N N22_1 0.5916(5) -0.0733(3) 0.2609(2) 0.0436(12) Uani d U . D 1.000000 . .
N N23_1 0.5865(5) -0.0909(3) 0.1994(2) 0.0436(12) Uani d U . D 1.000000 . .
C C24_1 0.5767(6) -0.0211(4) 0.1765(3) 0.0410(13) Uani d U . D 1.000000 . .
H H24_1 0.571296 -0.017820 0.134427 0.049000 Uiso calc U . R 1.000000 . .
C C25_1 0.5761(6) 0.0443(4) 0.2273(2) 0.0355(12) Uani d U . D 1.000000 . .
C C26_1 0.5969(7) -0.1787(4) 0.1674(3) 0.0549(17) Uani d U . D 1.000000 . .
H H26A_1 0.522005 -0.209424 0.128674 0.066000 Uiso calc U . R 1.000000 . .
H H26B_1 0.588180 -0.219020 0.195506 0.066000 Uiso calc U . R 1.000000 . .
C C27_1 0.7259(8) -0.1685(5) 0.1494(4) 0.073(2) Uani d U . D 1.000000 . .
O O28_1 0.8009(6) -0.0910(4) 0.1545(3) 0.0802(17) Uani d U . D 1.000000 . .
O O29_1 0.7457(8) -0.2416(5) 0.1281(5) 0.131(3) Uani d U . D 1.000000 . .
H H29_1 0.797264 -0.250908 0.156781 0.196000 Uiso calc U . DR 1.000000 . .
N N1_2 0.6028(4) 0.0141(3) 0.4217(2) 0.0306(10) Uani d U . D 1.000000 . .
C C2_2 0.7217(5) 0.0214(3) 0.4574(2) 0.0305(11) Uani d U . D 1.000000 . .
C C3_2 0.7328(5) -0.0377(3) 0.4937(3) 0.0342(12) Uani d U . D 1.000000 . .
H H3_2 0.816751 -0.030801 0.519623 0.041000 Uiso calc U . R 1.000000 . .
C C4_2 0.6182(5) -0.1074(4) 0.4914(3) 0.0370(13) Uani d U . D 1.000000 . .
H H4_2 0.623527 -0.149606 0.515227 0.044000 Uiso calc U . R 1.000000 . .
C C5_2 0.4959(6) -0.1151(4) 0.4541(3) 0.0374(13) Uani d U . D 1.000000 . .
H H5_2 0.416971 -0.162281 0.452298 0.045000 Uiso calc U . R 1.000000 . .
C C6_2 0.4911(5) -0.0529(3) 0.4197(3) 0.0337(12) Uani d U . D 1.000000 . .
N N11_2 0.7966(4) 0.1431(3) 0.4101(2) 0.0326(10) Uani d U . D 1.000000 . .
N N12_2 0.9024(4) 0.2102(3) 0.4118(2) 0.0363(11) Uani d U . D 1.000000 . .
N N13_2 1.0026(4) 0.2082(3) 0.4556(2) 0.0344(10) Uani d U . D 1.000000 . .
C C14_2 0.9626(5) 0.1408(4) 0.4826(2) 0.0332(12) Uani d U . D 1.000000 . .
H H14_2 1.014835 0.125817 0.514886 0.040000 Uiso calc U . R 1.000000 . .
C C15_2 0.8289(5) 0.0983(3) 0.4529(2) 0.0311(11) Uani d U . D 1.000000 . .
C C16_2 1.1364(5) 0.2675(4) 0.4620(3) 0.0416(14) Uani d U . D 1.000000 . .
H H16A_2 1.194341 0.276510 0.504147 0.050000 Uiso calc U . R 1.000000 . .
H H16B_2 1.135309 0.328559 0.458380 0.050000 Uiso calc U . R 1.000000 . .
C C17_2 1.1912(5) 0.2234(4) 0.4104(3) 0.0390(13) Uani d U . D 1.000000 . .
O O18_2 1.1278(4) 0.1507(3) 0.3701(2) 0.0597(13) Uani d U . D 1.000000 . .
O O19_2 1.3140(4) 0.2693(3) 0.4127(2) 0.0535(12) Uani d U . D 1.000000 . .
H H19_2 1.344501 0.316550 0.444077 0.080000 Uiso calc U . R 1.000000 . .
N N21_2 0.3879(4) 0.0235(3) 0.3541(2) 0.0370(11) Uani d U . D 1.000000 . .
N N22_2 0.2720(5) 0.0201(4) 0.3220(2) 0.0461(12) Uani d U . D 1.000000 . .
N N23_2 0.1821(5) -0.0540(3) 0.3285(2) 0.0433(12) Uani d U . D 1.000000 . .
C C24_2 0.2397(5) -0.0973(4) 0.3643(3) 0.0398(13) Uani d U . D 1.000000 . .
H H24_2 0.197453 -0.150596 0.375638 0.048000 Uiso calc U . R 1.000000 . .
C C25_2 0.3726(5) -0.0476(4) 0.3808(3) 0.0341(12) Uani d U . D 1.000000 . .
C C26_2 0.0440(5) -0.0782(5) 0.2942(3) 0.0547(18) Uani d U . D 1.000000 . .
H H26A_2 0.020495 -0.133412 0.257673 0.066000 Uiso calc U . DR 1.000000 . .
H H26B_2 0.033847 -0.026929 0.277418 0.066000 Uiso calc U . R 1.000000 . .
C C27_2 -0.0520(6) -0.0978(4) 0.3343(3) 0.0444(14) Uani d U . D 1.000000 . .
O O28_2 -0.0192(4) -0.0851(3) 0.3904(2) 0.0480(11) Uani d U . D 1.000000 . .
O O29_2 -0.1731(4) -0.1289(5) 0.2986(2) 0.0795(19) Uani d U . D 1.000000 . .
H H29_2 -0.226327 -0.144202 0.320175 0.119000 Uiso calc U . DR 1.000000 . .
N N1_3 0.8734(5) 0.4682(3) 0.0726(2) 0.0362(10) Uani d U . D 1.000000 . .
C C2_3 0.7571(5) 0.4669(4) 0.0384(3) 0.0355(12) Uani d U . D 1.000000 . .
C C3_3 0.7513(6) 0.5359(4) 0.0099(3) 0.0417(14) Uani d U . D 1.000000 . .
H H3_3 0.669094 0.534513 -0.014630 0.050000 Uiso calc U . R 1.000000 . .
C C4_3 0.8690(6) 0.6068(4) 0.0183(3) 0.0501(16) Uani d U . D 1.000000 . .
H H4_3 0.867344 0.655358 -0.000048 0.060000 Uiso calc U . R 1.000000 . .
C C5_3 0.9886(6) 0.6075(4) 0.0530(3) 0.0459(14) Uani d U . D 1.000000 . .
H H5_3 1.069565 0.655069 0.058002 0.055000 Uiso calc U . R 1.000000 . .
C C6_3 0.9871(6) 0.5372(4) 0.0802(3) 0.0393(13) Uani d U . D 1.000000 . .
N N11_3 0.6724(5) 0.3342(3) 0.0741(2) 0.0396(11) Uani d U . D 1.000000 . .
N N12_3 0.5642(5) 0.2668(3) 0.0679(2) 0.0409(11) Uani d U . D 1.000000 . .
N N13_3 0.4672(5) 0.2761(3) 0.0263(2) 0.0405(11) Uani d U . D 1.000000 . .
C C14_3 0.5132(6) 0.3502(4) 0.0056(3) 0.0395(13) Uani d U . D 1.000000 . .
H H14_3 0.464413 0.371330 -0.023952 0.047000 Uiso calc U . R 1.000000 . .
C C15_3 0.6466(5) 0.3883(4) 0.0371(3) 0.0354(12) Uani d U . D 1.000000 . .
C C16_3^a 0.3322(9) 0.2083(6) 0.0098(4) 0.051(2) Uani d U P D 0.857(8) A 1
H H16A_3^a 0.335130 0.146038 -0.008085 0.062000 Uiso calc U P R 0.857(8) A 1
H H16B_3^a 0.273630 0.221910 -0.023455 0.062000 Uiso calc U P R 0.857(8) A 1
C C17_3^a 0.2718(7) 0.2080(5) 0.0661(4) 0.0532(19) Uani d U P D 0.857(8) A 1
O O18_3^a 0.3060(6) 0.2865(4) 0.1058(3) 0.0557(15) Uani d U P D 0.857(8) A 1
O O19_3^a 0.1963(6) 0.1339(4) 0.0675(3) 0.078(2) Uani d U P D 0.857(8) A 1
N N21_3 1.0827(5) 0.4451(3) 0.1341(2) 0.0415(11) Uani d U . D 1.000000 . .
N N22_3 1.1960(5) 0.4425(3) 0.1647(2) 0.0456(12) Uani d U . D 1.000000 . .
N N23_3 1.2902(5) 0.5212(4) 0.1669(3) 0.0518(13) Uani d U . D 1.000000 . .
C C24_3 1.2369(6) 0.5727(4) 0.1377(3) 0.0470(15) Uani d U . D 1.000000 . .
H H24_3 1.282378 0.630649 0.132757 0.056000 Uiso calc U . R 1.000000 . .
C C25_3 1.1027(6) 0.5241(4) 0.1162(3) 0.0427(13) Uani d U . D 1.000000 . .
C C26_3 1.4254(6) 0.5414(5) 0.2041(3) 0.0611(19) Uani d U . D 1.000000 . .
H H26A_3 1.434036 0.484851 0.213761 0.073000 Uiso calc U . R 1.000000 . .
H H26B_3 1.443214 0.588640 0.244723 0.073000 Uiso calc U . R 1.000000 . .
C C27_3 1.5273(6) 0.5760(5) 0.1699(3) 0.0576(17) Uani d U . D 1.000000 . .
O O28_3 1.5049(5) 0.5660(4) 0.1142(3) 0.0703(15) Uani d U . D 1.000000 . .
O O29_3 1.6431(5) 0.6196(6) 0.2099(3) 0.123(3) Uani d U . D 1.000000 . .
H H29_3 1.701425 0.630127 0.190109 0.185000 Uiso calc U . DR 1.000000 . .
C C16B_3^b 0.346(6) 0.231(4) 0.025(3) 0.051(7) Uani d U P D 0.143(8) A 2
H H16C_3^b 0.340166 0.167728 0.025748 0.061000 Uiso calc U P R 0.143(8) A 2
H H16D_3^b 0.286410 0.226145 -0.015781 0.061000 Uiso calc U P R 0.143(8) A 2
C C17B_3^b 0.294(3) 0.273(2) 0.0785(14) 0.056(6) Uani d U P D 0.143(8) A 2
O O18B_3^b 0.365(3) 0.347(2) 0.1174(14) 0.051(7) Uani d U P D 0.143(8) A 2
O O19B_3^b 0.177(3) 0.227(2) 0.0788(18) 0.075(7) Uani d U P D 0.143(8) A 2
N N1_4 0.8976(5) 0.2833(4) 0.1768(2) 0.0467(12) Uani d U . D 1.000000 . .
C C2_4 0.9073(6) 0.3129(5) 0.2387(3) 0.0516(15) Uani d U . D 1.000000 . .
C C3_4 0.9185(7) 0.2575(6) 0.2786(4) 0.073(2) Uani d U . D 1.000000 . .
H H3_4 0.925209 0.279009 0.322355 0.088000 Uiso calc U . R 1.000000 . .
C C4_4 0.9195(8) 0.1699(6) 0.2517(4) 0.084(2) Uani d U . D 1.000000 . .
H H4_4 0.928082 0.130717 0.277672 0.100000 Uiso calc U . R 1.000000 . .
C C5_4 0.9084(8) 0.1390(6) 0.1884(4) 0.078(2) Uani d U . D 1.000000 . .
H H5_4 0.907010 0.078436 0.170009 0.094000 Uiso calc U . R 1.000000 . .
C C6_4 0.8990(6) 0.1983(4) 0.1514(3) 0.0528(15) Uani d U . D 1.000000 . .
N N11_4 0.8746(5) 0.4457(4) 0.2109(2) 0.0461(12) Uani d U . D 1.000000 . .
N N12_4 0.8706(6) 0.5275(4) 0.2358(2) 0.0568(14) Uani d U . D 1.000000 . .
N N13_4 0.8938(6) 0.5400(4) 0.2986(3) 0.0631(16) Uani d U . D 1.000000 . .
C C14_4 0.9106(7) 0.4658(5) 0.3136(3) 0.0650(19) Uani d U . D 1.000000 . .
H H14_4 0.926257 0.457072 0.354469 0.078000 Uiso calc U . R 1.000000 . .
C C15_4 0.9005(6) 0.4051(5) 0.2573(3) 0.0520(15) Uani d U . D 1.000000 . .
C C16_4 0.8963(7) 0.6257(5) 0.3398(3) 0.076(2) Uani d U . D 1.000000 . .
H H16A_4 0.914457 0.673888 0.317843 0.092000 Uiso calc U . R 1.000000 . .
H H16B_4 0.971096 0.645064 0.378230 0.092000 Uiso calc U . R 1.000000 . .
C C17_4 0.7698(6) 0.6214(4) 0.3602(3) 0.0492(16) Uani d U . D 1.000000 . .
O O18_4 0.7630(5) 0.6934(3) 0.3904(2) 0.0544(12) Uani d U . D 1.000000 . .
O O19_4 0.6803(4) 0.5407(3) 0.3450(2) 0.0498(11) Uani d U . D 1.000000 . .
H H19_4 0.615663 0.544906 0.359359 0.075000 Uiso calc U . R 1.000000 . .
N N21_4^a 0.882(4) 0.2433(15) 0.0556(8) 0.041(3) Uani d U P D 0.492(10) B 1
N N22_4^a 0.859(5) 0.2104(15) -0.0067(8) 0.045(3) Uani d U P D 0.492(10) B 1
N N23_4^a 0.855(3) 0.1219(13) -0.0182(6) 0.045(3) Uani d U P D 0.492(10) B 1
C C24_4^a 0.863(3) 0.0960(13) 0.0351(7) 0.047(4) Uani d U P D 0.492(10) B 1
H H24_4^a 0.853311 0.035945 0.038923 0.056000 Uiso calc U P R 0.492(10) B 1
C C25_4^a 0.887(6) 0.174(2) 0.0828(7) 0.046(3) Uani d U P D 0.492(10) B 1
C C26_4^a 0.8112(14) 0.0626(13) -0.0833(7) 0.050(4) Uani d U P D 0.492(10) B 1
H H26A_4^a 0.743358 0.081616 -0.107624 0.060000 Uiso calc U P R 0.492(10) B 1
H H26B_4^a 0.766603 -0.001350 -0.083092 0.060000 Uiso calc U P R 0.492(10) B 1
C C27_4^a 0.9156(12) 0.0615(10) -0.1182(6) 0.058(3) Uani d U P D 0.492(10) B 1
O O28_4^a 0.8846(12) 0.0297(9) -0.1752(5) 0.080(3) Uani d U P D 0.492(10) B 1
O O29_4^a 1.0372(10) 0.0965(11) -0.0831(6) 0.079(4) Uani d U P D 0.492(10) B 1
H H29_4^a 1.089664 0.096064 -0.106185 0.118000 Uiso calc U P R 0.492(10) B 1
N N21B_4^b 0.871(8) 0.244(3) 0.0614(15) 0.044(5) Uani d U P D 0.303(9) B 2
N N22B_4^b 0.854(8) 0.206(3) 0.0006(14) 0.043(4) Uani d U P D 0.303(9) B 2
N N23B_4^b 0.857(4) 0.120(2) -0.0039(10) 0.047(4) Uani d U P D 0.303(9) B 2
C C24B_4^b 0.890(3) 0.1059(19) 0.0525(10) 0.041(4) Uani d U P D 0.303(9) B 2
H H24B_4^b 0.910296 0.054748 0.061627 0.049000 Uiso calc U P R 0.303(9) B 2
C C25B_4^b 0.887(7) 0.183(3) 0.0940(12) 0.047(5) Uani d U P D 0.303(9) B 2
C C26B_4^b 0.848(2) 0.0630(18) -0.0665(10) 0.052(5) Uani d U P D 0.303(9) B 2
H H26C_4^b 0.766993 0.060177 -0.096916 0.062000 Uiso calc U P R 0.303(9) B 2
H H26D_4^b 0.838218 -0.000519 -0.064806 0.062000 Uiso calc U P R 0.303(9) B 2
C C27B_4^b 0.9671(18) 0.0995(12) -0.0899(9) 0.064(4) Uani d U P D 0.303(9) B 2
O O28B_4^b 1.0534(15) 0.1727(11) -0.0620(8) 0.069(4) Uani d U P D 0.303(9) B 2
O O29B_4^b 0.9653(18) 0.0467(11) -0.1430(9) 0.060(4) Uani d U P D 0.303(9) B 2
H H29B_4^b 1.042820 0.059225 -0.147446 0.089000 Uiso calc U P R 0.303(9) B 2
N N21C_4^c 0.858(7) 0.242(3) 0.0482(18) 0.038(5) Uani d U P D 0.202(8) B 3
N N22C_4^c 0.827(4) 0.212(2) -0.0144(17) 0.040(5) Uani d U P D 0.202(8) B 3
N N23C_4^c 0.831(4) 0.126(2) -0.0291(13) 0.042(5) Uani d U P D 0.202(8) B 3
C C24C_4^c 0.872(6) 0.102(3) 0.0227(15) 0.044(5) Uani d U P D 0.202(8) B 3
H H24C_4^c 0.891761 0.048231 0.024604 0.053000 Uiso calc U P R 0.202(8) B 3
C C25C_4^c 0.879(10) 0.173(4) 0.0725(14) 0.042(4) Uani d U P D 0.202(8) B 3
C C26C_4^c 0.808(3) 0.077(2) -0.0954(13) 0.051(5) Uani d U P D 0.202(8) B 3
H H26E_4^c 0.734493 0.088403 -0.121537 0.061000 Uiso calc U P R 0.202(8) B 3
H H26F_4^c 0.780219 0.009478 -0.100244 0.061000 Uiso calc U P R 0.202(8) B 3
C C27C_4^c 0.930(2) 0.1042(17) -0.1195(11) 0.063(5) Uani d U P D 0.202(8) B 3
O O28C_4^c 0.944(2) 0.1628(17) -0.1473(11) 0.069(5) Uani d U P D 0.202(8) B 3
O O29C_4^c 1.010(3) 0.061(2) -0.1061(17) 0.062(5) Uani d U P D 0.202(8) B 3
H H29C_4^c 1.060068 0.062647 -0.130563 0.092000 Uiso calc U P R 0.202(8) B 3
Cl Cl1_5^a 0.2252(3) 0.67563(16) 0.29931(12) 0.0499(7) Uani d U P D 0.825(7) C
1
O O1_5^a 0.2325(12) 0.7016(7) 0.3657(4) 0.066(2) Uani d U P D 0.825(7) C 1
O O2_5^a 0.1842(7) 0.5765(4) 0.2753(3) 0.0577(19) Uani d U P D 0.825(7) C 1
O O3_5^a 0.3514(7) 0.7187(5) 0.2868(4) 0.073(2) Uani d U P D 0.825(7) C 1
O O4_5^a 0.1271(6) 0.7068(4) 0.2656(3) 0.0599(18) Uani d U P D 0.825(7) C 1
Cl Cl1_6^b 0.2930(19) 0.6833(10) 0.3146(8) 0.083(5) Uani d U P D 0.175(7) C 2
O O1_6^b 0.223(4) 0.709(3) 0.3610(18) 0.077(10) Uani d U P D 0.175(7) C 2
O O2_6^b 0.359(4) 0.7640(16) 0.2973(17) 0.085(9) Uani d U P D 0.175(7) C 2
O O3_6^b 0.197(3) 0.608(2) 0.2623(14) 0.089(10) Uani d U P D 0.175(7) C 2
O O4_6^b 0.390(3) 0.647(2) 0.3428(14) 0.085(8) Uani d U P D 0.175(7) C 2
Cl Cl1_7^a 0.5001(14) 0.0084(9) -0.0009(7) 0.0393(15) Uani d U P D 0.500000 D
-1
O O1_7^a 0.5622(9) 0.0864(5) -0.0213(4) 0.046(2) Uani d U P D 0.500000 D -1
O O2_7^a 0.4106(8) -0.0642(6) -0.0550(4) 0.048(2) Uani d U P D 0.500000 D -1
O O3_7^a 0.6013(9) -0.0208(7) 0.0310(5) 0.062(3) Uani d U P D 0.500000 D -1
O O4_7^a 0.4251(9) 0.0341(6) 0.0420(4) 0.047(2) Uani d U P D 0.500000 D -1
Cl Cl1_8^a 1.0045(14) 0.5019(10) 0.4978(7) 0.0416(10) Uani d U P D 0.500000 E
-1
O O1_8^a 0.9162(9) 0.4236(6) 0.4461(4) 0.061(3) Uani d U P D 0.500000 E -1
O O2_8^a 0.9317(9) 0.5312(6) 0.5407(4) 0.052(2) Uani d U P D 0.500000 E -1
O O3_8^a 1.0615(9) 0.5771(6) 0.4733(4) 0.055(2) Uani d U P D 0.500000 E -1
O O4_8^a 1.1093(8) 0.4768(7) 0.5308(5) 0.058(2) Uani d U P D 0.500000 E -1
O O1_11 -0.3580(5) -0.1915(4) 0.3498(2) 0.0683(15) Uani d U . D 1.000000 . .
H H1_11 -0.445(2) -0.2212(18) 0.3209(18) 0.102000 Uiso d U . D 1.000000 . .
H H2_11 -0.332(3) -0.2412(13) 0.3593(19) 0.102000 Uiso d U . D 1.000000 . .
O O1_12 0.2221(6) 0.2765(4) 0.2031(3) 0.0815(17) Uani d U . D 1.000000 . .
H H1_12 0.240(5) 0.2320(17) 0.2230(12) 0.122000 Uiso d U . D 1.000000 . .
H H2_12 0.246(4) 0.263(3) 0.1640(9) 0.122000 Uiso d U . D 1.000000 . .
O O1_13 0.2295(6) 0.4150(4) 0.3025(3) 0.0817(17) Uani d U . D 1.000000 . .
H H1_13 0.262(3) 0.376(2) 0.2753(16) 0.123000 Uiso d U . D 1.000000 . .
H H2_13 0.308(2) 0.461(2) 0.3321(17) 0.123000 Uiso d U . D 1.000000 . .
O O1_14 0.2539(8) 0.1478(6) 0.2490(4) 0.133(3) Uani d U . D 1.000000 . .
H H1_14 0.197(3) 0.135(4) 0.2760(11) 0.200000 Uiso d U . D 1.000000 . .
H H2_14 0.221(6) 0.0931(19) 0.2138(14) 0.200000 Uiso d U . D 1.000000 . .
O O1_15^a 0.7267(8) 0.1869(7) -0.1896(4) 0.106(4) Uani d U P D 0.702(8) F 1
H H1_15^a 0.734(5) 0.1266(14) -0.199(2) 0.159000 Uiso d U P D 0.702(8) F 1
H H2_15^a 0.722(5) 0.201(3) -0.1466(9) 0.159000 Uiso d U P D 0.702(8) F 1
O O1_16^b 0.6825(11) 0.2439(8) -0.0961(6) 0.036(4) Uani d U P D 0.298(8) F 2
H H1_16^b 0.705(5) 0.221(4) -0.1345(9) 0.053000 Uiso d U P D 0.298(8) F 2
H H2_16^b 0.728(5) 0.221(3) -0.0660(11) 0.053000 Uiso d U P D 0.298(8) F 2
O O1_17^a 1.1507(10) 0.3347(9) -0.1780(5) 0.144(5) Uani d U P D 0.702(8) F 1
H H1_17^a 1.1557(19) 0.3791(11) -0.1401(9) 0.217000 Uiso d U P D 0.702(8) F 1
H H2_17^a 1.0574(12) 0.301(2) -0.1957(16) 0.217000 Uiso d U P D 0.702(8) F 1
O O1_18^b 0.9942(17) 0.2588(14) -0.1834(8) 0.107(9) Uani d U P D 0.298(8) F 2
H H1_18^b 0.995(4) 0.2719(11) -0.2229(9) 0.161000 Uiso d U P D 0.298(8) F 2
H H2_18^b 0.902(2) 0.234(6) -0.1856(18) 0.161000 Uiso d U P D 0.298(8) F 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N1_1 . 2.079(4) ?
Co1 N1_2 . 2.098(4) ?
Co1 N11_2 . 2.121(4) ?
Co1 N21_2 . 2.139(5) ?
Co1 N21_1 . 2.139(5) ?
Co1 N11_1 . 2.151(4) ?
Co2 N21B_4^b . 2.07(3) ?
Co2 N1_4 . 2.072(5) ?
Co2 N1_3 . 2.099(5) ?
Co2 N11_3 . 2.132(5) ?
Co2 N21_3 . 2.139(5) ?
Co2 N11_4 . 2.162(5) ?
Co2 N21_4^a . 2.184(16) ?
Co2 N21C_4^c . 2.19(3) ?
N1_1 C2_1 . 1.348(6) ?
N1_1 C6_1 . 1.352(6) ?
C2_1 C3_1 . 1.381(7) ?
C2_1 C15_1 . 1.450(7) ?
C3_1 C4_1 . 1.390(8) ?
C3_1 H3_1 . 0.950000 ?
C4_1 C5_1 . 1.374(8) ?
C4_1 H4_1 . 0.950000 ?
C5_1 C6_1 . 1.387(7) ?
C5_1 H5_1 . 0.950000 ?
C6_1 C25_1 . 1.473(7) ?
N11_1 N12_1 . 1.308(6) ?
N11_1 C15_1 . 1.373(6) ?
N12_1 N13_1 . 1.343(6) ?
N13_1 C14_1 . 1.352(6) ?
N13_1 C16_1 . 1.453(6) ?
C14_1 C15_1 . 1.366(7) ?
C14_1 H14_1 . 0.950000 ?
C16_1 C17_1 . 1.521(7) ?
C16_1 H16A_1 . 0.990000 ?
C16_1 H16B_1 . 0.990000 ?
C17_1 O18_1 . 1.254(6) ?
C17_1 O19_1 . 1.272(6) ?
N21_1 N22_1 . 1.313(6) ?
N21_1 C25_1 . 1.371(6) ?
N22_1 N23_1 . 1.337(6) ?
N23_1 C24_1 . 1.336(7) ?
N23_1 C26_1 . 1.462(7) ?
C24_1 C25_1 . 1.365(7) ?
C24_1 H24_1 . 0.950000 ?
C26_1 C27_1 . 1.507(9) ?
C26_1 H26A_1 . 0.990000 ?
C26_1 H26B_1 . 0.990000 ?
C27_1 O28_1 . 1.229(8) ?
C27_1 O29_1 . 1.244(8) ?
O29_1 H29_1 . 0.840000 ?
N1_2 C2_2 . 1.349(6) ?
N1_2 C6_2 . 1.350(6) ?
C2_2 C3_2 . 1.383(7) ?
C2_2 C15_2 . 1.462(7) ?
C3_2 C4_2 . 1.392(7) ?
C3_2 H3_2 . 0.950000 ?
C4_2 C5_2 . 1.390(7) ?
C4_2 H4_2 . 0.950000 ?
C5_2 C6_2 . 1.385(7) ?
C5_2 H5_2 . 0.950000 ?
C6_2 C25_2 . 1.450(7) ?
N11_2 N12_2 . 1.311(6) ?
N11_2 C15_2 . 1.366(6) ?
N12_2 N13_2 . 1.339(6) ?
N13_2 C14_2 . 1.346(6) ?
N13_2 C16_2 . 1.449(6) ?
C14_2 C15_2 . 1.376(7) ?
C14_2 H14_2 . 0.950000 ?
C16_2 C17_2 . 1.525(7) ?
C16_2 H16A_2 . 0.990000 ?
C16_2 H16B_2 . 0.990000 ?
C17_2 O18_2 . 1.214(6) ?
C17_2 O19_2 . 1.311(6) ?
O19_2 H19_2 . 0.840000 ?
N21_2 N22_2 . 1.311(6) ?
N21_2 C25_2 . 1.370(7) ?
N22_2 N23_2 . 1.351(7) ?
N23_2 C24_2 . 1.345(7) ?
N23_2 C26_2 . 1.451(7) ?
C24_2 C25_2 . 1.366(7) ?
C24_2 H24_2 . 0.950000 ?
C26_2 C27_2 . 1.512(8) ?
C26_2 H26A_2 . 0.990000 ?
C26_2 H26B_2 . 0.990000 ?
C27_2 O28_2 . 1.201(7) ?
C27_2 O29_2 . 1.297(7) ?
O29_2 H29_2 . 0.840000 ?
N1_3 C2_3 . 1.344(7) ?
N1_3 C6_3 . 1.347(7) ?
C2_3 C3_3 . 1.389(7) ?
C2_3 C15_3 . 1.452(7) ?
C3_3 C4_3 . 1.389(8) ?
C3_3 H3_3 . 0.950000 ?
C4_3 C5_3 . 1.382(8) ?
C4_3 H4_3 . 0.950000 ?
C5_3 C6_3 . 1.378(7) ?
C5_3 H5_3 . 0.950000 ?
C6_3 C25_3 . 1.456(7) ?
N11_3 N12_3 . 1.303(6) ?
N11_3 C15_3 . 1.364(7) ?
N12_3 N13_3 . 1.338(6) ?
N13_3 C16B_3^b . 1.30(5) ?
N13_3 C14_3 . 1.352(7) ?
N13_3 C16_3^a . 1.471(8) ?
C14_3 C15_3 . 1.378(7) ?
C14_3 H14_3 . 0.950000 ?
C16_3^a C17_3^a . 1.533(10) ?
C16_3^a H16A_3^a . 0.990000 ?
C16_3^a H16B_3^a . 0.990000 ?
C17_3^a O19_3^a . 1.233(8) ?
C17_3^a O18_3^a . 1.265(9) ?
N21_3 N22_3 . 1.311(6) ?
N21_3 C25_3 . 1.367(7) ?
N22_3 N23_3 . 1.351(7) ?
N23_3 C24_3 . 1.338(7) ?
N23_3 C26_3 . 1.457(7) ?
C24_3 C25_3 . 1.373(8) ?
C24_3 H24_3 . 0.950000 ?
C26_3 C27_3 . 1.508(9) ?
C26_3 H26A_3 . 0.990000 ?
C26_3 H26B_3 . 0.990000 ?
C27_3 O28_3 . 1.196(8) ?
C27_3 O29_3 . 1.296(8) ?
O29_3 H29_3 . 0.840000 ?
C16B_3^b C17B_3^b . 1.524(16) ?
C16B_3^b H16C_3^b . 0.990000 ?
C16B_3^b H16D_3^b . 0.990000 ?
C17B_3^b O18B_3^b . 1.234(16) ?
C17B_3^b O19B_3^b . 1.279(16) ?
N1_4 C2_4 . 1.341(8) ?
N1_4 C6_4 . 1.346(8) ?
C2_4 C3_4 . 1.395(8) ?
C2_4 C15_4 . 1.452(8) ?
C3_4 C4_4 . 1.388(10) ?
C3_4 H3_4 . 0.950000 ?
C4_4 C5_4 . 1.371(10) ?
C4_4 H4_4 . 0.950000 ?
C5_4 C6_4 . 1.393(8) ?
C5_4 H5_4 . 0.950000 ?
C6_4 C25B_4^b . 1.23(2) ?
C6_4 C25_4^a . 1.475(12) ?
C6_4 C25C_4^c . 1.69(3) ?
N11_4 N12_4 . 1.307(7) ?
N11_4 C15_4 . 1.365(7) ?
N12_4 N13_4 . 1.346(7) ?
N13_4 C14_4 . 1.339(9) ?
N13_4 C16_4 . 1.453(8) ?
C14_4 C15_4 . 1.375(8) ?
C14_4 H14_4 . 0.950000 ?
C16_4 C17_4 . 1.517(9) ?
C16_4 H16A_4 . 0.990000 ?
C16_4 H16B_4 . 0.990000 ?
C17_4 O18_4 . 1.220(7) ?
C17_4 O19_4 . 1.290(7) ?
O19_4 H19_4 . 0.840000 ?
N21_4^a N22_4^a . 1.331(12) ?
N21_4^a C25_4^a . 1.371(12) ?
N22_4^a N23_4^a . 1.349(12) ?
N23_4^a C24_4^a . 1.344(13) ?
N23_4^a C26_4^a . 1.460(12) ?
C24_4^a C25_4^a . 1.370(13) ?
C24_4^a H24_4^a . 0.950000 ?
C26_4^a C27_4^a . 1.498(13) ?
C26_4^a H26A_4^a . 0.990000 ?
C26_4^a H26B_4^a . 0.990000 ?
C27_4^a O28_4^a . 1.211(12) ?
C27_4^a O29_4^a . 1.296(12) ?
O29_4^a H29_4^a . 0.840000 ?
N21B_4^b N22B_4^b . 1.324(14) ?
N21B_4^b C25B_4^b . 1.371(14) ?
N22B_4^b N23B_4^b . 1.350(14) ?
N23B_4^b C24B_4^b . 1.334(14) ?
N23B_4^b C26B_4^b . 1.463(13) ?
C24B_4^b C25B_4^b . 1.372(15) ?
C24B_4^b H24B_4^b . 0.950000 ?
C26B_4^b C27B_4^b . 1.502(15) ?
C26B_4^b H26C_4^b . 0.990000 ?
C26B_4^b H26D_4^b . 0.990000 ?
C27B_4^b O28B_4^b . 1.206(14) ?
C27B_4^b O29B_4^b . 1.289(14) ?
O29B_4^b H29B_4^b . 0.840000 ?
N21C_4^c N22C_4^c . 1.324(15) ?
N21C_4^c C25C_4^c . 1.369(15) ?
N22C_4^c N23C_4^c . 1.348(14) ?
N23C_4^c C24C_4^c . 1.338(15) ?
N23C_4^c C26C_4^c . 1.461(14) ?
C24C_4^c C25C_4^c . 1.368(15) ?
C24C_4^c H24C_4^c . 0.950000 ?
C26C_4^c C27C_4^c . 1.508(15) ?
C26C_4^c H26E_4^c . 0.990000 ?
C26C_4^c H26F_4^c . 0.990000 ?
C27C_4^c O28C_4^c . 1.217(15) ?
C27C_4^c O29C_4^c . 1.291(15) ?
O29C_4^c H29C_4^c . 0.840000 ?
Cl1_5^a O1_5^a . 1.440(7) ?
Cl1_5^a O2_5^a . 1.444(6) ?
Cl1_5^a O4_5^a . 1.455(6) ?
Cl1_5^a O3_5^a . 1.457(7) ?
Cl1_6^b O2_6^b . 1.445(14) ?
Cl1_6^b O3_6^b . 1.450(14) ?
Cl1_6^b O4_6^b . 1.453(14) ?
Cl1_6^b O1_6^b . 1.453(14) ?
Cl1_7^a O2_7^a . 1.433(13) ?
Cl1_7^a O4_7^a . 1.439(13) ?
Cl1_7^a O1_7^a . 1.440(13) ?
Cl1_7^a O3_7^a . 1.442(13) ?
Cl1_8^a O2_8^a . 1.440(13) ?
Cl1_8^a O1_8^a . 1.442(13) ?
Cl1_8^a O4_8^a . 1.442(13) ?
Cl1_8^a O3_8^a . 1.446(13) ?
O1_11 H1_11 . 0.9584(11) ?
O1_11 H2_11 . 0.9585(11) ?
O1_12 H1_12 . 0.9584(11) ?
O1_12 H2_12 . 0.9584(11) ?
O1_13 H1_13 . 0.9585(11) ?
O1_13 H2_13 . 0.9584(11) ?
O1_14 H1_14 . 0.9584(11) ?
O1_14 H2_14 . 0.9584(11) ?
O1_15^a H1_15^a . 0.9583(11) ?
O1_15^a H2_15^a . 0.9583(11) ?
O1_16^b H1_16^b . 0.9584(11) ?
O1_16^b H2_16^b . 0.9584(11) ?
O1_17^a H1_17^a . 0.9584(11) ?
O1_17^a H2_17^a . 0.9584(11) ?
O1_18^b H1_18^b . 0.9584(11) ?
O1_18^b H2_18^b . 0.9584(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1_1 Co1 N1_2 . . 173.23(17) ?
N1_1 Co1 N11_2 . . 104.01(17) ?
N1_2 Co1 N11_2 . . 75.35(16) ?
N1_1 Co1 N21_2 . . 105.26(17) ?
N1_2 Co1 N21_2 . . 75.71(17) ?
N11_2 Co1 N21_2 . . 150.71(17) ?
N1_1 Co1 N21_1 . . 76.21(17) ?
N1_2 Co1 N21_1 . . 97.16(17) ?
N11_2 Co1 N21_1 . . 98.47(18) ?
N21_2 Co1 N21_1 . . 89.46(19) ?
N1_1 Co1 N11_1 . . 76.00(16) ?
N1_2 Co1 N11_1 . . 110.61(16) ?
N11_2 Co1 N11_1 . . 87.70(18) ?
N21_2 Co1 N11_1 . . 98.33(18) ?
N21_1 Co1 N11_1 . . 152.20(17) ?
N21B_4^b Co2 N1_4 . . 73.3(10) ?
N21B_4^b Co2 N1_3 . . 113.4(10) ?
N1_4 Co2 N1_3 . . 172.16(19) ?
N21B_4^b Co2 N11_3 . . 88.(2) ?
N1_4 Co2 N11_3 . . 109.67(19) ?
N1_3 Co2 N11_3 . . 75.32(17) ?
N21B_4^b Co2 N21_3 . . 99.(2) ?
N1_4 Co2 N21_3 . . 99.77(19) ?
N1_3 Co2 N21_3 . . 75.61(18) ?
N11_3 Co2 N21_3 . . 150.50(18) ?
N21B_4^b Co2 N11_4 . . 148.8(11) ?
N1_4 Co2 N11_4 . . 76.1(2) ?
N1_3 Co2 N11_4 . . 97.59(19) ?
N11_3 Co2 N11_4 . . 96.68(19) ?
N21_3 Co2 N11_4 . . 92.0(2) ?
N1_4 Co2 N21_4^a . . 75.9(6) ?
N1_3 Co2 N21_4^a . . 110.5(5) ?
N11_3 Co2 N21_4^a . . 90.5(11) ?
N21_3 Co2 N21_4^a . . 95.0(11) ?
N11_4 Co2 N21_4^a . . 151.9(6) ?
N1_4 Co2 N21C_4^c . . 79.9(12) ?
N1_3 Co2 N21C_4^c . . 106.9(13) ?
N11_3 Co2 N21C_4^c . . 83.6(18) ?
N21_3 Co2 N21C_4^c . . 100.(2) ?
N11_4 Co2 N21C_4^c . . 154.6(14) ?
C2_1 N1_1 C6_1 . . 120.0(5) ?
C2_1 N1_1 Co1 . . 120.2(3) ?
C6_1 N1_1 Co1 . . 119.8(3) ?
N1_1 C2_1 C3_1 . . 121.2(5) ?
N1_1 C2_1 C15_1 . . 112.1(4) ?
C3_1 C2_1 C15_1 . . 126.7(5) ?
C2_1 C3_1 C4_1 . . 118.3(5) ?
C2_1 C3_1 H3_1 . . 120.900000 ?
C4_1 C3_1 H3_1 . . 120.900000 ?
C5_1 C4_1 C3_1 . . 121.2(5) ?
C5_1 C4_1 H4_1 . . 119.400000 ?
C3_1 C4_1 H4_1 . . 119.400000 ?
C4_1 C5_1 C6_1 . . 117.6(5) ?
C4_1 C5_1 H5_1 . . 121.200000 ?
C6_1 C5_1 H5_1 . . 121.200000 ?
N1_1 C6_1 C5_1 . . 121.8(5) ?
N1_1 C6_1 C25_1 . . 112.6(4) ?
C5_1 C6_1 C25_1 . . 125.6(5) ?
N12_1 N11_1 C15_1 . . 110.0(4) ?
N12_1 N11_1 Co1 . . 136.0(3) ?
C15_1 N11_1 Co1 . . 113.4(3) ?
N11_1 N12_1 N13_1 . . 106.3(4) ?
N12_1 N13_1 C14_1 . . 111.5(4) ?
N12_1 N13_1 C16_1 . . 119.0(4) ?
C14_1 N13_1 C16_1 . . 129.5(4) ?
N13_1 C14_1 C15_1 . . 104.9(5) ?
N13_1 C14_1 H14_1 . . 127.600000 ?
C15_1 C14_1 H14_1 . . 127.600000 ?
C14_1 C15_1 N11_1 . . 107.3(4) ?
C14_1 C15_1 C2_1 . . 134.7(5) ?
N11_1 C15_1 C2_1 . . 118.0(4) ?
N13_1 C16_1 C17_1 . . 113.7(4) ?
N13_1 C16_1 H16A_1 . . 108.800000 ?
C17_1 C16_1 H16A_1 . . 108.800000 ?
N13_1 C16_1 H16B_1 . . 108.800000 ?
C17_1 C16_1 H16B_1 . . 108.800000 ?
H16A_1 C16_1 H16B_1 . . 107.700000 ?
O18_1 C17_1 O19_1 . . 124.4(5) ?
O18_1 C17_1 C16_1 . . 120.7(5) ?
O19_1 C17_1 C16_1 . . 114.9(5) ?
N22_1 N21_1 C25_1 . . 109.3(4) ?
N22_1 N21_1 Co1 . . 135.9(4) ?
C25_1 N21_1 Co1 . . 114.8(3) ?
N21_1 N22_1 N23_1 . . 105.8(4) ?
C24_1 N23_1 N22_1 . . 112.8(5) ?
C24_1 N23_1 C26_1 . . 129.2(5) ?
N22_1 N23_1 C26_1 . . 117.9(5) ?
N23_1 C24_1 C25_1 . . 104.2(5) ?
N23_1 C24_1 H24_1 . . 127.900000 ?
C25_1 C24_1 H24_1 . . 127.900000 ?
C24_1 C25_1 N21_1 . . 107.9(5) ?
C24_1 C25_1 C6_1 . . 135.6(5) ?
N21_1 C25_1 C6_1 . . 116.5(5) ?
N23_1 C26_1 C27_1 . . 113.4(6) ?
N23_1 C26_1 H26A_1 . . 108.900000 ?
C27_1 C26_1 H26A_1 . . 108.900000 ?
N23_1 C26_1 H26B_1 . . 108.900000 ?
C27_1 C26_1 H26B_1 . . 108.900000 ?
H26A_1 C26_1 H26B_1 . . 107.700000 ?
O28_1 C27_1 O29_1 . . 124.8(8) ?
O28_1 C27_1 C26_1 . . 119.2(7) ?
O29_1 C27_1 C26_1 . . 115.9(7) ?
C27_1 O29_1 H29_1 . . 109.500000 ?
C2_2 N1_2 C6_2 . . 120.2(4) ?
C2_2 N1_2 Co1 . . 120.3(3) ?
C6_2 N1_2 Co1 . . 119.3(3) ?
N1_2 C2_2 C3_2 . . 121.5(5) ?
N1_2 C2_2 C15_2 . . 111.3(4) ?
C3_2 C2_2 C15_2 . . 127.2(5) ?
C2_2 C3_2 C4_2 . . 118.6(5) ?
C2_2 C3_2 H3_2 . . 120.700000 ?
C4_2 C3_2 H3_2 . . 120.700000 ?
C5_2 C4_2 C3_2 . . 119.8(5) ?
C5_2 C4_2 H4_2 . . 120.100000 ?
C3_2 C4_2 H4_2 . . 120.100000 ?
C6_2 C5_2 C4_2 . . 118.9(5) ?
C6_2 C5_2 H5_2 . . 120.600000 ?
C4_2 C5_2 H5_2 . . 120.600000 ?
N1_2 C6_2 C5_2 . . 121.0(5) ?
N1_2 C6_2 C25_2 . . 112.4(4) ?
C5_2 C6_2 C25_2 . . 126.6(5) ?
N12_2 N11_2 C15_2 . . 110.0(4) ?
N12_2 N11_2 Co1 . . 134.0(3) ?
C15_2 N11_2 Co1 . . 115.5(3) ?
N11_2 N12_2 N13_2 . . 106.2(4) ?
N12_2 N13_2 C14_2 . . 112.0(4) ?
N12_2 N13_2 C16_2 . . 118.4(4) ?
C14_2 N13_2 C16_2 . . 129.1(5) ?
N13_2 C14_2 C15_2 . . 104.4(4) ?
N13_2 C14_2 H14_2 . . 127.800000 ?
C15_2 C14_2 H14_2 . . 127.800000 ?
N11_2 C15_2 C14_2 . . 107.4(4) ?
N11_2 C15_2 C2_2 . . 117.1(4) ?
C14_2 C15_2 C2_2 . . 135.5(5) ?
N13_2 C16_2 C17_2 . . 109.5(4) ?
N13_2 C16_2 H16A_2 . . 109.800000 ?
C17_2 C16_2 H16A_2 . . 109.800000 ?
N13_2 C16_2 H16B_2 . . 109.800000 ?
C17_2 C16_2 H16B_2 . . 109.800000 ?
H16A_2 C16_2 H16B_2 . . 108.200000 ?
O18_2 C17_2 O19_2 . . 121.4(5) ?
O18_2 C17_2 C16_2 . . 123.4(5) ?
O19_2 C17_2 C16_2 . . 115.2(5) ?
C17_2 O19_2 H19_2 . . 109.500000 ?
N22_2 N21_2 C25_2 . . 110.2(4) ?
N22_2 N21_2 Co1 . . 135.2(4) ?
C25_2 N21_2 Co1 . . 114.1(3) ?
N21_2 N22_2 N23_2 . . 105.5(5) ?
C24_2 N23_2 N22_2 . . 112.1(5) ?
C24_2 N23_2 C26_2 . . 130.1(5) ?
N22_2 N23_2 C26_2 . . 117.6(5) ?
N23_2 C24_2 C25_2 . . 104.7(5) ?
N23_2 C24_2 H24_2 . . 127.700000 ?
C25_2 C24_2 H24_2 . . 127.700000 ?
C24_2 C25_2 N21_2 . . 107.5(5) ?
C24_2 C25_2 C6_2 . . 134.8(5) ?
N21_2 C25_2 C6_2 . . 117.6(4) ?
N23_2 C26_2 C27_2 . . 113.4(5) ?
N23_2 C26_2 H26A_2 . . 108.900000 ?
C27_2 C26_2 H26A_2 . . 108.900000 ?
N23_2 C26_2 H26B_2 . . 108.900000 ?
C27_2 C26_2 H26B_2 . . 108.900000 ?
H26A_2 C26_2 H26B_2 . . 107.700000 ?
O28_2 C27_2 O29_2 . . 126.2(6) ?
O28_2 C27_2 C26_2 . . 124.4(5) ?
O29_2 C27_2 C26_2 . . 109.4(5) ?
C27_2 O29_2 H29_2 . . 109.500000 ?
C2_3 N1_3 C6_3 . . 120.3(5) ?
C2_3 N1_3 Co2 . . 120.2(4) ?
C6_3 N1_3 Co2 . . 119.4(4) ?
N1_3 C2_3 C3_3 . . 121.1(5) ?
N1_3 C2_3 C15_3 . . 111.7(5) ?
C3_3 C2_3 C15_3 . . 127.2(5) ?
C4_3 C3_3 C2_3 . . 118.1(6) ?
C4_3 C3_3 H3_3 . . 121.000000 ?
C2_3 C3_3 H3_3 . . 121.000000 ?
C5_3 C4_3 C3_3 . . 120.7(6) ?
C5_3 C4_3 H4_3 . . 119.700000 ?
C3_3 C4_3 H4_3 . . 119.700000 ?
C6_3 C5_3 C4_3 . . 118.2(6) ?
C6_3 C5_3 H5_3 . . 120.900000 ?
C4_3 C5_3 H5_3 . . 120.900000 ?
N1_3 C6_3 C5_3 . . 121.6(5) ?
N1_3 C6_3 C25_3 . . 112.1(5) ?
C5_3 C6_3 C25_3 . . 126.2(5) ?
N12_3 N11_3 C15_3 . . 110.5(5) ?
N12_3 N11_3 Co2 . . 134.2(4) ?
C15_3 N11_3 Co2 . . 114.9(4) ?
N11_3 N12_3 N13_3 . . 106.5(4) ?
C16B_3^b N13_3 N12_3 . . 117.(4) ?
C16B_3^b N13_3 C14_3 . . 129.(4) ?
N12_3 N13_3 C14_3 . . 111.4(4) ?
N12_3 N13_3 C16_3^a . . 118.6(6) ?
C14_3 N13_3 C16_3^a . . 130.0(6) ?
N13_3 C14_3 C15_3 . . 104.7(5) ?
N13_3 C14_3 H14_3 . . 127.700000 ?
C15_3 C14_3 H14_3 . . 127.700000 ?
N11_3 C15_3 C14_3 . . 106.9(5) ?
N11_3 C15_3 C2_3 . . 117.6(5) ?
C14_3 C15_3 C2_3 . . 135.5(5) ?
N13_3 C16_3^a C17_3^a . . 113.4(6) ?
N13_3 C16_3^a H16A_3^a . . 108.900000 ?
C17_3^a C16_3^a H16A_3^a . . 108.900000 ?
N13_3 C16_3^a H16B_3^a . . 108.900000 ?
C17_3^a C16_3^a H16B_3^a . . 108.900000 ?
H16A_3^a C16_3^a H16B_3^a . . 107.700000 ?
O19_3^a C17_3^a O18_3^a . . 128.0(8) ?
O19_3^a C17_3^a C16_3^a . . 118.0(7) ?
O18_3^a C17_3^a C16_3^a . . 114.0(7) ?
N22_3 N21_3 C25_3 . . 110.4(5) ?
N22_3 N21_3 Co2 . . 134.8(4) ?
C25_3 N21_3 Co2 . . 113.9(4) ?
N21_3 N22_3 N23_3 . . 106.0(5) ?
C24_3 N23_3 N22_3 . . 111.3(5) ?
C24_3 N23_3 C26_3 . . 130.4(6) ?
N22_3 N23_3 C26_3 . . 118.0(5) ?
N23_3 C24_3 C25_3 . . 105.6(5) ?
N23_3 C24_3 H24_3 . . 127.200000 ?
C25_3 C24_3 H24_3 . . 127.200000 ?
N21_3 C25_3 C24_3 . . 106.7(5) ?
N21_3 C25_3 C6_3 . . 117.6(5) ?
C24_3 C25_3 C6_3 . . 135.6(5) ?
N23_3 C26_3 C27_3 . . 112.0(6) ?
N23_3 C26_3 H26A_3 . . 109.200000 ?
C27_3 C26_3 H26A_3 . . 109.200000 ?
N23_3 C26_3 H26B_3 . . 109.200000 ?
C27_3 C26_3 H26B_3 . . 109.200000 ?
H26A_3 C26_3 H26B_3 . . 107.900000 ?
O28_3 C27_3 O29_3 . . 124.6(7) ?
O28_3 C27_3 C26_3 . . 125.3(6) ?
O29_3 C27_3 C26_3 . . 110.1(6) ?
C27_3 O29_3 H29_3 . . 109.500000 ?
N13_3 C16B_3^b C17B_3^b . . 116.(3) ?
N13_3 C16B_3^b H16C_3^b . . 108.400000 ?
C17B_3^b C16B_3^b H16C_3^b . . 108.400000 ?
N13_3 C16B_3^b H16D_3^b . . 108.400000 ?
C17B_3^b C16B_3^b H16D_3^b . . 108.400000 ?
H16C_3^b C16B_3^b H16D_3^b . . 107.400000 ?
O18B_3^b C17B_3^b O19B_3^b . . 125.(2) ?
O18B_3^b C17B_3^b C16B_3^b . . 120.(2) ?
O19B_3^b C17B_3^b C16B_3^b . . 116.(2) ?
C2_4 N1_4 C6_4 . . 120.2(5) ?
C2_4 N1_4 Co2 . . 120.1(4) ?
C6_4 N1_4 Co2 . . 119.7(4) ?
N1_4 C2_4 C3_4 . . 121.8(7) ?
N1_4 C2_4 C15_4 . . 112.4(5) ?
C3_4 C2_4 C15_4 . . 125.7(7) ?
C4_4 C3_4 C2_4 . . 117.4(7) ?
C4_4 C3_4 H3_4 . . 121.300000 ?
C2_4 C3_4 H3_4 . . 121.300000 ?
C5_4 C4_4 C3_4 . . 120.9(7) ?
C5_4 C4_4 H4_4 . . 119.500000 ?
C3_4 C4_4 H4_4 . . 119.500000 ?
C4_4 C5_4 C6_4 . . 118.6(8) ?
C4_4 C5_4 H5_4 . . 120.700000 ?
C6_4 C5_4 H5_4 . . 120.700000 ?
C25B_4^b C6_4 N1_4 . . 111.0(17) ?
C25B_4^b C6_4 C5_4 . . 128.0(17) ?
N1_4 C6_4 C5_4 . . 121.0(7) ?
N1_4 C6_4 C25_4^a . . 114.6(10) ?
C5_4 C6_4 C25_4^a . . 124.5(10) ?
N1_4 C6_4 C25C_4^c . . 112.5(17) ?
C5_4 C6_4 C25C_4^c . . 126.4(18) ?
N12_4 N11_4 C15_4 . . 109.9(5) ?
N12_4 N11_4 Co2 . . 136.7(4) ?
C15_4 N11_4 Co2 . . 112.7(4) ?
N11_4 N12_4 N13_4 . . 106.6(6) ?
C14_4 N13_4 N12_4 . . 111.1(6) ?
C14_4 N13_4 C16_4 . . 129.0(6) ?
N12_4 N13_4 C16_4 . . 119.8(7) ?
N13_4 C14_4 C15_4 . . 105.3(6) ?
N13_4 C14_4 H14_4 . . 127.400000 ?
C15_4 C14_4 H14_4 . . 127.400000 ?
N11_4 C15_4 C14_4 . . 107.0(6) ?
N11_4 C15_4 C2_4 . . 118.1(5) ?
C14_4 C15_4 C2_4 . . 134.9(6) ?
N13_4 C16_4 C17_4 . . 115.3(6) ?
N13_4 C16_4 H16A_4 . . 108.500000 ?
C17_4 C16_4 H16A_4 . . 108.500000 ?
N13_4 C16_4 H16B_4 . . 108.500000 ?
C17_4 C16_4 H16B_4 . . 108.500000 ?
H16A_4 C16_4 H16B_4 . . 107.500000 ?
O18_4 C17_4 O19_4 . . 126.1(6) ?
O18_4 C17_4 C16_4 . . 117.6(6) ?
O19_4 C17_4 C16_4 . . 116.3(6) ?
C17_4 O19_4 H19_4 . . 109.500000 ?
N22_4^a N21_4^a C25_4^a . . 109.1(10) ?
N22_4^a N21_4^a Co2 . . 135.5(13) ?
C25_4^a N21_4^a Co2 . . 114.4(12) ?
N21_4^a N22_4^a N23_4^a . . 106.5(11) ?
C24_4^a N23_4^a N22_4^a . . 110.9(10) ?
C24_4^a N23_4^a C26_4^a . . 127.7(14) ?
N22_4^a N23_4^a C26_4^a . . 119.5(13) ?
N23_4^a C24_4^a C25_4^a . . 105.7(11) ?
N23_4^a C24_4^a H24_4^a . . 127.200000 ?
C25_4^a C24_4^a H24_4^a . . 127.200000 ?
C24_4^a C25_4^a N21_4^a . . 107.5(10) ?
C24_4^a C25_4^a C6_4 . . 136.7(17) ?
N21_4^a C25_4^a C6_4 . . 115.2(14) ?
N23_4^a C26_4^a C27_4^a . . 117.3(13) ?
N23_4^a C26_4^a H26A_4^a . . 108.000000 ?
C27_4^a C26_4^a H26A_4^a . . 108.000000 ?
N23_4^a C26_4^a H26B_4^a . . 108.000000 ?
C27_4^a C26_4^a H26B_4^a . . 108.000000 ?
H26A_4^a C26_4^a H26B_4^a . . 107.200000 ?
O28_4^a C27_4^a O29_4^a . . 124.2(13) ?
O28_4^a C27_4^a C26_4^a . . 120.6(12) ?
O29_4^a C27_4^a C26_4^a . . 115.2(11) ?
C27_4^a O29_4^a H29_4^a . . 109.500000 ?
N22B_4^b N21B_4^b C25B_4^b . . 108.9(14) ?
N22B_4^b N21B_4^b Co2 . . 138.5(19) ?
C25B_4^b N21B_4^b Co2 . . 112.6(18) ?
N21B_4^b N22B_4^b N23B_4^b . . 105.5(13) ?
C24B_4^b N23B_4^b N22B_4^b . . 112.8(13) ?
C24B_4^b N23B_4^b C26B_4^b . . 129.3(18) ?
N22B_4^b N23B_4^b C26B_4^b . . 116.9(17) ?
N23B_4^b C24B_4^b C25B_4^b . . 103.6(13) ?
N23B_4^b C24B_4^b H24B_4^b . . 128.200000 ?
C25B_4^b C24B_4^b H24B_4^b . . 128.200000 ?
C6_4 C25B_4^b N21B_4^b . . 123.(2) ?
C6_4 C25B_4^b C24B_4^b . . 128.(2) ?
N21B_4^b C25B_4^b C24B_4^b . . 108.4(14) ?
N23B_4^b C26B_4^b C27B_4^b . . 112.7(17) ?
N23B_4^b C26B_4^b H26C_4^b . . 109.100000 ?
C27B_4^b C26B_4^b H26C_4^b . . 109.100000 ?
N23B_4^b C26B_4^b H26D_4^b . . 109.100000 ?
C27B_4^b C26B_4^b H26D_4^b . . 109.100000 ?
H26C_4^b C26B_4^b H26D_4^b . . 107.800000 ?
O28B_4^b C27B_4^b O29B_4^b . . 124.2(17) ?
O28B_4^b C27B_4^b C26B_4^b . . 122.2(16) ?
O29B_4^b C27B_4^b C26B_4^b . . 113.6(14) ?
C27B_4^b O29B_4^b H29B_4^b . . 109.500000 ?
N22C_4^c N21C_4^c C25C_4^c . . 109.6(15) ?
N22C_4^c N21C_4^c Co2 . . 136.(2) ?
C25C_4^c N21C_4^c Co2 . . 114.(2) ?
N21C_4^c N22C_4^c N23C_4^c . . 105.8(14) ?
C24C_4^c N23C_4^c N22C_4^c . . 111.6(14) ?
C24C_4^c N23C_4^c C26C_4^c . . 129.(2) ?
N22C_4^c N23C_4^c C26C_4^c . . 119.2(19) ?
N23C_4^c C24C_4^c C25C_4^c . . 105.3(15) ?
N23C_4^c C24C_4^c H24C_4^c . . 127.300000 ?
C25C_4^c C24C_4^c H24C_4^c . . 127.300000 ?
C24C_4^c C25C_4^c N21C_4^c . . 107.1(15) ?
C24C_4^c C25C_4^c C6_4 . . 140.(3) ?
N21C_4^c C25C_4^c C6_4 . . 113.(3) ?
N23C_4^c C26C_4^c C27C_4^c . . 113.0(19) ?
N23C_4^c C26C_4^c H26E_4^c . . 109.000000 ?
C27C_4^c C26C_4^c H26E_4^c . . 109.000000 ?
N23C_4^c C26C_4^c H26F_4^c . . 109.000000 ?
C27C_4^c C26C_4^c H26F_4^c . . 109.000000 ?
H26E_4^c C26C_4^c H26F_4^c . . 107.800000 ?
O28C_4^c C27C_4^c O29C_4^c . . 127.(2) ?
O28C_4^c C27C_4^c C26C_4^c . . 120.(2) ?
O29C_4^c C27C_4^c C26C_4^c . . 112.7(19) ?
C27C_4^c O29C_4^c H29C_4^c . . 109.500000 ?
O1_5^a Cl1_5^a O2_5^a . . 109.8(5) ?
O1_5^a Cl1_5^a O4_5^a . . 109.1(5) ?
O2_5^a Cl1_5^a O4_5^a . . 108.7(4) ?
O1_5^a Cl1_5^a O3_5^a . . 112.0(6) ?
O2_5^a Cl1_5^a O3_5^a . . 110.2(5) ?
O4_5^a Cl1_5^a O3_5^a . . 107.0(4) ?
O2_6^b Cl1_6^b O3_6^b . . 114.5(17) ?
O2_6^b Cl1_6^b O4_6^b . . 110.2(17) ?
O3_6^b Cl1_6^b O4_6^b . . 106.8(16) ?
O2_6^b Cl1_6^b O1_6^b . . 109.3(18) ?
O3_6^b Cl1_6^b O1_6^b . . 107.5(18) ?
O4_6^b Cl1_6^b O1_6^b . . 108.3(18) ?
O2_7^a Cl1_7^a O4_7^a . . 108.6(10) ?
O2_7^a Cl1_7^a O1_7^a . . 108.8(10) ?
O4_7^a Cl1_7^a O1_7^a . . 109.7(10) ?
O2_7^a Cl1_7^a O3_7^a . . 111.1(10) ?
O4_7^a Cl1_7^a O3_7^a . . 109.2(11) ?
O1_7^a Cl1_7^a O3_7^a . . 109.3(10) ?
O2_8^a Cl1_8^a O1_8^a . . 109.9(11) ?
O2_8^a Cl1_8^a O4_8^a . . 109.6(11) ?
O1_8^a Cl1_8^a O4_8^a . . 109.4(11) ?
O2_8^a Cl1_8^a O3_8^a . . 108.9(11) ?
O1_8^a Cl1_8^a O3_8^a . . 109.4(11) ?
O4_8^a Cl1_8^a O3_8^a . . 109.7(11) ?
H1_11 O1_11 H2_11 . . 104.43(16) ?
H1_12 O1_12 H2_12 . . 104.44(16) ?
H1_13 O1_13 H2_13 . . 104.43(16) ?
H1_14 O1_14 H2_14 . . 104.44(16) ?
H1_15^a O1_15^a H2_15^a . . 104.46(16) ?
H1_16^b O1_16^b H2_16^b . . 104.44(16) ?
H1_17^a O1_17^a H2_17^a . . 104.44(16) ?
H1_18^b O1_18^b H2_18^b . . 104.44(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6_1 N1_1 C2_1 C3_1 . . . . 0.2(8) ?
Co1 N1_1 C2_1 C3_1 . . . . -177.1(4) ?
C6_1 N1_1 C2_1 C15_1 . . . . 179.9(5) ?
Co1 N1_1 C2_1 C15_1 . . . . 2.6(6) ?
N1_1 C2_1 C3_1 C4_1 . . . . 0.4(9) ?
C15_1 C2_1 C3_1 C4_1 . . . . -179.2(6) ?
C2_1 C3_1 C4_1 C5_1 . . . . -0.6(9) ?
C3_1 C4_1 C5_1 C6_1 . . . . 0.2(9) ?
C2_1 N1_1 C6_1 C5_1 . . . . -0.7(8) ?
Co1 N1_1 C6_1 C5_1 . . . . 176.6(4) ?
C2_1 N1_1 C6_1 C25_1 . . . . 178.6(5) ?
Co1 N1_1 C6_1 C25_1 . . . . -4.1(6) ?
C4_1 C5_1 C6_1 N1_1 . . . . 0.5(9) ?
C4_1 C5_1 C6_1 C25_1 . . . . -178.7(6) ?
C15_1 N11_1 N12_1 N13_1 . . . . -0.8(6) ?
Co1 N11_1 N12_1 N13_1 . . . . 169.3(4) ?
N11_1 N12_1 N13_1 C14_1 . . . . 0.8(6) ?
N11_1 N12_1 N13_1 C16_1 . . . . 179.5(4) ?
N12_1 N13_1 C14_1 C15_1 . . . . -0.5(6) ?
C16_1 N13_1 C14_1 C15_1 . . . . -179.1(5) ?
N13_1 C14_1 C15_1 N11_1 . . . . 0.0(6) ?
N13_1 C14_1 C15_1 C2_1 . . . . -177.7(6) ?
N12_1 N11_1 C15_1 C14_1 . . . . 0.5(6) ?
Co1 N11_1 C15_1 C14_1 . . . . -172.0(4) ?
N12_1 N11_1 C15_1 C2_1 . . . . 178.6(5) ?
Co1 N11_1 C15_1 C2_1 . . . . 6.1(6) ?
N1_1 C2_1 C15_1 C14_1 . . . . 171.7(6) ?
C3_1 C2_1 C15_1 C14_1 . . . . -8.6(10) ?
N1_1 C2_1 C15_1 N11_1 . . . . -5.8(7) ?
C3_1 C2_1 C15_1 N11_1 . . . . 173.9(5) ?
N12_1 N13_1 C16_1 C17_1 . . . . -93.1(6) ?
C14_1 N13_1 C16_1 C17_1 . . . . 85.4(7) ?
N13_1 C16_1 C17_1 O18_1 . . . . -15.2(7) ?
N13_1 C16_1 C17_1 O19_1 . . . . 166.0(5) ?
C25_1 N21_1 N22_1 N23_1 . . . . 0.7(6) ?
Co1 N21_1 N22_1 N23_1 . . . . -178.8(4) ?
N21_1 N22_1 N23_1 C24_1 . . . . -0.6(7) ?
N21_1 N22_1 N23_1 C26_1 . . . . 177.3(5) ?
N22_1 N23_1 C24_1 C25_1 . . . . 0.2(7) ?
C26_1 N23_1 C24_1 C25_1 . . . . -177.4(6) ?
N23_1 C24_1 C25_1 N21_1 . . . . 0.3(6) ?
N23_1 C24_1 C25_1 C6_1 . . . . 177.6(6) ?
N22_1 N21_1 C25_1 C24_1 . . . . -0.6(7) ?
Co1 N21_1 C25_1 C24_1 . . . . 179.0(4) ?
N22_1 N21_1 C25_1 C6_1 . . . . -178.5(5) ?
Co1 N21_1 C25_1 C6_1 . . . . 1.1(6) ?
N1_1 C6_1 C25_1 C24_1 . . . . -175.3(6) ?
C5_1 C6_1 C25_1 C24_1 . . . . 3.9(11) ?
N1_1 C6_1 C25_1 N21_1 . . . . 1.8(7) ?
C5_1 C6_1 C25_1 N21_1 . . . . -178.9(6) ?
C24_1 N23_1 C26_1 C27_1 . . . . 67.5(9) ?
N22_1 N23_1 C26_1 C27_1 . . . . -109.9(7) ?
N23_1 C26_1 C27_1 O28_1 . . . . -9.7(11) ?
N23_1 C26_1 C27_1 O29_1 . . . . 172.7(8) ?
C6_2 N1_2 C2_2 C3_2 . . . . -1.2(8) ?
Co1 N1_2 C2_2 C3_2 . . . . -177.9(4) ?
C6_2 N1_2 C2_2 C15_2 . . . . -179.9(5) ?
Co1 N1_2 C2_2 C15_2 . . . . 3.5(6) ?
N1_2 C2_2 C3_2 C4_2 . . . . 1.8(8) ?
C15_2 C2_2 C3_2 C4_2 . . . . -179.8(5) ?
C2_2 C3_2 C4_2 C5_2 . . . . -1.3(9) ?
C3_2 C4_2 C5_2 C6_2 . . . . 0.2(9) ?
C2_2 N1_2 C6_2 C5_2 . . . . 0.1(8) ?
Co1 N1_2 C6_2 C5_2 . . . . 176.9(4) ?
C2_2 N1_2 C6_2 C25_2 . . . . 177.8(5) ?
Co1 N1_2 C6_2 C25_2 . . . . -5.5(6) ?
C4_2 C5_2 C6_2 N1_2 . . . . 0.3(9) ?
C4_2 C5_2 C6_2 C25_2 . . . . -177.0(5) ?
C15_2 N11_2 N12_2 N13_2 . . . . 0.1(6) ?
Co1 N11_2 N12_2 N13_2 . . . . 171.5(4) ?
N11_2 N12_2 N13_2 C14_2 . . . . -0.3(6) ?
N11_2 N12_2 N13_2 C16_2 . . . . 172.1(5) ?
N12_2 N13_2 C14_2 C15_2 . . . . 0.3(6) ?
C16_2 N13_2 C14_2 C15_2 . . . . -171.0(5) ?
N12_2 N11_2 C15_2 C14_2 . . . . 0.1(6) ?
Co1 N11_2 C15_2 C14_2 . . . . -173.0(4) ?
N12_2 N11_2 C15_2 C2_2 . . . . 179.8(5) ?
Co1 N11_2 C15_2 C2_2 . . . . 6.6(6) ?
N13_2 C14_2 C15_2 N11_2 . . . . -0.3(6) ?
N13_2 C14_2 C15_2 C2_2 . . . . -179.8(6) ?
N1_2 C2_2 C15_2 N11_2 . . . . -6.5(7) ?
C3_2 C2_2 C15_2 N11_2 . . . . 174.9(5) ?
N1_2 C2_2 C15_2 C14_2 . . . . 173.0(6) ?
C3_2 C2_2 C15_2 C14_2 . . . . -5.5(11) ?
N12_2 N13_2 C16_2 C17_2 . . . . -79.6(6) ?
C14_2 N13_2 C16_2 C17_2 . . . . 91.3(7) ?
N13_2 C16_2 C17_2 O18_2 . . . . 1.6(8) ?
N13_2 C16_2 C17_2 O19_2 . . . . -177.6(5) ?
C25_2 N21_2 N22_2 N23_2 . . . . 0.1(6) ?
Co1 N21_2 N22_2 N23_2 . . . . 171.3(4) ?
N21_2 N22_2 N23_2 C24_2 . . . . 0.0(7) ?
N21_2 N22_2 N23_2 C26_2 . . . . -176.3(5) ?
N22_2 N23_2 C24_2 C25_2 . . . . -0.2(7) ?
C26_2 N23_2 C24_2 C25_2 . . . . 175.5(6) ?
N23_2 C24_2 C25_2 N21_2 . . . . 0.3(6) ?
N23_2 C24_2 C25_2 C6_2 . . . . 177.8(6) ?
N22_2 N21_2 C25_2 C24_2 . . . . -0.3(7) ?
Co1 N21_2 C25_2 C24_2 . . . . -173.5(4) ?
N22_2 N21_2 C25_2 C6_2 . . . . -178.3(5) ?
Co1 N21_2 C25_2 C6_2 . . . . 8.5(6) ?
N1_2 C6_2 C25_2 C24_2 . . . . -179.6(6) ?
C5_2 C6_2 C25_2 C24_2 . . . . -2.1(11) ?
N1_2 C6_2 C25_2 N21_2 . . . . -2.3(7) ?
C5_2 C6_2 C25_2 N21_2 . . . . 175.2(5) ?
C24_2 N23_2 C26_2 C27_2 . . . . 51.1(9) ?
N22_2 N23_2 C26_2 C27_2 . . . . -133.3(6) ?
N23_2 C26_2 C27_2 O28_2 . . . . 8.0(10) ?
N23_2 C26_2 C27_2 O29_2 . . . . -172.8(6) ?
C6_3 N1_3 C2_3 C3_3 . . . . 0.4(8) ?
Co2 N1_3 C2_3 C3_3 . . . . 176.2(4) ?
C6_3 N1_3 C2_3 C15_3 . . . . -178.7(5) ?
Co2 N1_3 C2_3 C15_3 . . . . -2.9(6) ?
N1_3 C2_3 C3_3 C4_3 . . . . -0.6(9) ?
C15_3 C2_3 C3_3 C4_3 . . . . 178.4(6) ?
C2_3 C3_3 C4_3 C5_3 . . . . 1.2(10) ?
C3_3 C4_3 C5_3 C6_3 . . . . -1.5(10) ?
C2_3 N1_3 C6_3 C5_3 . . . . -0.8(9) ?
Co2 N1_3 C6_3 C5_3 . . . . -176.6(5) ?
C2_3 N1_3 C6_3 C25_3 . . . . -177.4(5) ?
Co2 N1_3 C6_3 C25_3 . . . . 6.7(7) ?
C4_3 C5_3 C6_3 N1_3 . . . . 1.3(9) ?
C4_3 C5_3 C6_3 C25_3 . . . . 177.5(6) ?
C15_3 N11_3 N12_3 N13_3 . . . . 0.5(6) ?
Co2 N11_3 N12_3 N13_3 . . . . -171.1(4) ?
N11_3 N12_3 N13_3 C16B_3^b . . . . -163.2(19) ?
N11_3 N12_3 N13_3 C14_3 . . . . -0.1(6) ?
N11_3 N12_3 N13_3 C16_3^a . . . . 179.7(6) ?
C16B_3^b N13_3 C14_3 C15_3 . . . . 160.(2) ?
N12_3 N13_3 C14_3 C15_3 . . . . -0.3(6) ?
C16_3^a N13_3 C14_3 C15_3 . . . . 179.9(6) ?
N12_3 N11_3 C15_3 C14_3 . . . . -0.6(7) ?
Co2 N11_3 C15_3 C14_3 . . . . 172.7(4) ?
N12_3 N11_3 C15_3 C2_3 . . . . -180.0(5) ?
Co2 N11_3 C15_3 C2_3 . . . . -6.6(7) ?
N13_3 C14_3 C15_3 N11_3 . . . . 0.5(6) ?
N13_3 C14_3 C15_3 C2_3 . . . . 179.7(6) ?
N1_3 C2_3 C15_3 N11_3 . . . . 6.2(7) ?
C3_3 C2_3 C15_3 N11_3 . . . . -172.9(6) ?
N1_3 C2_3 C15_3 C14_3 . . . . -172.9(6) ?
C3_3 C2_3 C15_3 C14_3 . . . . 8.1(11) ?
N12_3 N13_3 C16_3^a C17_3^a . . . . 62.5(10) ?
C14_3 N13_3 C16_3^a C17_3^a . . . . -117.7(8) ?
N13_3 C16_3^a C17_3^a O19_3^a . . . . -146.8(8) ?
N13_3 C16_3^a C17_3^a O18_3^a . . . . 34.1(11) ?
C25_3 N21_3 N22_3 N23_3 . . . . 0.5(7) ?
Co2 N21_3 N22_3 N23_3 . . . . -167.7(4) ?
N21_3 N22_3 N23_3 C24_3 . . . . -0.4(7) ?
N21_3 N22_3 N23_3 C26_3 . . . . 173.7(6) ?
N22_3 N23_3 C24_3 C25_3 . . . . 0.2(8) ?
C26_3 N23_3 C24_3 C25_3 . . . . -173.0(7) ?
N22_3 N21_3 C25_3 C24_3 . . . . -0.3(7) ?
Co2 N21_3 C25_3 C24_3 . . . . 170.5(4) ?
N22_3 N21_3 C25_3 C6_3 . . . . 178.5(5) ?
Co2 N21_3 C25_3 C6_3 . . . . -10.7(7) ?
N23_3 C24_3 C25_3 N21_3 . . . . 0.1(7) ?
N23_3 C24_3 C25_3 C6_3 . . . . -178.4(7) ?
N1_3 C6_3 C25_3 N21_3 . . . . 3.0(8) ?
C5_3 C6_3 C25_3 N21_3 . . . . -173.5(6) ?
N1_3 C6_3 C25_3 C24_3 . . . . -178.7(7) ?
C5_3 C6_3 C25_3 C24_3 . . . . 4.8(12) ?
C24_3 N23_3 C26_3 C27_3 . . . . -50.9(10) ?
N22_3 N23_3 C26_3 C27_3 . . . . 136.3(6) ?
N23_3 C26_3 C27_3 O28_3 . . . . -18.9(11) ?
N23_3 C26_3 C27_3 O29_3 . . . . 160.1(7) ?
N12_3 N13_3 C16B_3^b C17B_3^b . . . . 77.(5) ?
C14_3 N13_3 C16B_3^b C17B_3^b . . . . -82.(5) ?
N13_3 C16B_3^b C17B_3^b O18B_3^b . . . . 4.(6) ?
N13_3 C16B_3^b C17B_3^b O19B_3^b . . . . -177.(6) ?
C6_4 N1_4 C2_4 C3_4 . . . . -0.3(9) ?
Co2 N1_4 C2_4 C3_4 . . . . 178.8(5) ?
C6_4 N1_4 C2_4 C15_4 . . . . -178.5(5) ?
Co2 N1_4 C2_4 C15_4 . . . . 0.7(7) ?
N1_4 C2_4 C3_4 C4_4 . . . . 0.1(10) ?
C15_4 C2_4 C3_4 C4_4 . . . . 178.1(7) ?
C2_4 C3_4 C4_4 C5_4 . . . . -0.7(11) ?
C3_4 C4_4 C5_4 C6_4 . . . . 1.5(12) ?
C2_4 N1_4 C6_4 C25B_4^b . . . . 179.(4) ?
Co2 N1_4 C6_4 C25B_4^b . . . . 0.(4) ?
C2_4 N1_4 C6_4 C5_4 . . . . 1.1(10) ?
Co2 N1_4 C6_4 C5_4 . . . . -178.1(5) ?
C2_4 N1_4 C6_4 C25_4^a . . . . 180.(3) ?
Co2 N1_4 C6_4 C25_4^a . . . . 1.(3) ?
C2_4 N1_4 C6_4 C25C_4^c . . . . 178.(4) ?
Co2 N1_4 C6_4 C25C_4^c . . . . -2.(4) ?
C4_4 C5_4 C6_4 C25B_4^b . . . . -179.(4) ?
C4_4 C5_4 C6_4 N1_4 . . . . -1.7(11) ?
C4_4 C5_4 C6_4 C25_4^a . . . . 180.(3) ?
C4_4 C5_4 C6_4 C25C_4^c . . . . -178.(4) ?
C15_4 N11_4 N12_4 N13_4 . . . . -0.1(7) ?
Co2 N11_4 N12_4 N13_4 . . . . -169.8(5) ?
N11_4 N12_4 N13_4 C14_4 . . . . -0.9(8) ?
N11_4 N12_4 N13_4 C16_4 . . . . 179.8(6) ?
N12_4 N13_4 C14_4 C15_4 . . . . 1.5(8) ?
C16_4 N13_4 C14_4 C15_4 . . . . -179.2(6) ?
N12_4 N11_4 C15_4 C14_4 . . . . 1.0(7) ?
Co2 N11_4 C15_4 C14_4 . . . . 173.4(4) ?
N12_4 N11_4 C15_4 C2_4 . . . . 179.3(5) ?
Co2 N11_4 C15_4 C2_4 . . . . -8.3(7) ?
N13_4 C14_4 C15_4 N11_4 . . . . -1.5(7) ?
N13_4 C14_4 C15_4 C2_4 . . . . -179.4(7) ?
N1_4 C2_4 C15_4 N11_4 . . . . 5.3(8) ?
C3_4 C2_4 C15_4 N11_4 . . . . -172.8(6) ?
N1_4 C2_4 C15_4 C14_4 . . . . -176.9(7) ?
C3_4 C2_4 C15_4 C14_4 . . . . 5.0(12) ?
C14_4 N13_4 C16_4 C17_4 . . . . -79.3(10) ?
N12_4 N13_4 C16_4 C17_4 . . . . 100.0(8) ?
N13_4 C16_4 C17_4 O18_4 . . . . -174.0(7) ?
N13_4 C16_4 C17_4 O19_4 . . . . 7.6(10) ?
C25_4^a N21_4^a N22_4^a N23_4^a . . . . -2.(5) ?
Co2 N21_4^a N22_4^a N23_4^a . . . . -169.(3) ?
N21_4^a N22_4^a N23_4^a C24_4^a . . . . 5.(4) ?
N21_4^a N22_4^a N23_4^a C26_4^a . . . . 171.(3) ?
N22_4^a N23_4^a C24_4^a C25_4^a . . . . -6.(4) ?
C26_4^a N23_4^a C24_4^a C25_4^a . . . . -170.(3) ?
N23_4^a C24_4^a C25_4^a N21_4^a . . . . 5.(5) ?
N23_4^a C24_4^a C25_4^a C6_4 . . . . 175.(6) ?
N22_4^a N21_4^a C25_4^a C24_4^a . . . . -2.(5) ?
Co2 N21_4^a C25_4^a C24_4^a . . . . 168.(3) ?
N22_4^a N21_4^a C25_4^a C6_4 . . . . -175.(4) ?
Co2 N21_4^a C25_4^a C6_4 . . . . -5.(5) ?
N1_4 C6_4 C25_4^a C24_4^a . . . . -167.(5) ?
C5_4 C6_4 C25_4^a C24_4^a . . . . 11.(8) ?
N1_4 C6_4 C25_4^a N21_4^a . . . . 3.(5) ?
C5_4 C6_4 C25_4^a N21_4^a . . . . -179.(3) ?
C24_4^a N23_4^a C26_4^a C27_4^a . . . . -108.(3) ?
N22_4^a N23_4^a C26_4^a C27_4^a . . . . 89.(3) ?
N23_4^a C26_4^a C27_4^a O28_4^a . . . . -164.8(15) ?
N23_4^a C26_4^a C27_4^a O29_4^a . . . . 15.(2) ?
C25B_4^b N21B_4^b N22B_4^b N23B_4^b . . . . 1.(7) ?
Co2 N21B_4^b N22B_4^b N23B_4^b . . . . -178.(7) ?
N21B_4^b N22B_4^b N23B_4^b C24B_4^b . . . . -7.(6) ?
N21B_4^b N22B_4^b N23B_4^b C26B_4^b . . . . -177.(4) ?
N22B_4^b N23B_4^b C24B_4^b C25B_4^b . . . . 9.(5) ?
C26B_4^b N23B_4^b C24B_4^b C25B_4^b . . . . 178.(4) ?
N1_4 C6_4 C25B_4^b N21B_4^b . . . . -2.(7) ?
C5_4 C6_4 C25B_4^b N21B_4^b . . . . 176.(5) ?
N1_4 C6_4 C25B_4^b C24B_4^b . . . . 177.(5) ?
C5_4 C6_4 C25B_4^b C24B_4^b . . . . -5.(9) ?
N22B_4^b N21B_4^b C25B_4^b C6_4 . . . . -177.(6) ?
Co2 N21B_4^b C25B_4^b C6_4 . . . . 3.(8) ?
N22B_4^b N21B_4^b C25B_4^b C24B_4^b . . . . 4.(7) ?
Co2 N21B_4^b C25B_4^b C24B_4^b . . . . -176.(4) ?
N23B_4^b C24B_4^b C25B_4^b C6_4 . . . . 173.(6) ?
N23B_4^b C24B_4^b C25B_4^b N21B_4^b . . . . -8.(6) ?
C24B_4^b N23B_4^b C26B_4^b C27B_4^b . . . . -101.(4) ?
N22B_4^b N23B_4^b C26B_4^b C27B_4^b . . . . 67.(5) ?
N23B_4^b C26B_4^b C27B_4^b O28B_4^b . . . . -7.(3) ?
N23B_4^b C26B_4^b C27B_4^b O29B_4^b . . . . 175.(2) ?
C25C_4^c N21C_4^c N22C_4^c N23C_4^c . . . . -2.(7) ?
Co2 N21C_4^c N22C_4^c N23C_4^c . . . . -179.(5) ?
N21C_4^c N22C_4^c N23C_4^c C24C_4^c . . . . -4.(6) ?
N21C_4^c N22C_4^c N23C_4^c C26C_4^c . . . . -176.(4) ?
N22C_4^c N23C_4^c C24C_4^c C25C_4^c . . . . 7.(7) ?
C26C_4^c N23C_4^c C24C_4^c C25C_4^c . . . . 179.(5) ?
N23C_4^c C24C_4^c C25C_4^c N21C_4^c . . . . -8.(8) ?
N23C_4^c C24C_4^c C25C_4^c C6_4 . . . . 169.(9) ?
N22C_4^c N21C_4^c C25C_4^c C24C_4^c . . . . 6.(8) ?
Co2 N21C_4^c C25C_4^c C24C_4^c . . . . -176.(6) ?
N22C_4^c N21C_4^c C25C_4^c C6_4 . . . . -172.(6) ?
Co2 N21C_4^c C25C_4^c C6_4 . . . . 6.(8) ?
N1_4 C6_4 C25C_4^c C24C_4^c . . . . -180.(10) ?
C5_4 C6_4 C25C_4^c C24C_4^c . . . . -4.(13) ?
N1_4 C6_4 C25C_4^c N21C_4^c . . . . -3.(7) ?
C5_4 C6_4 C25C_4^c N21C_4^c . . . . 173.(4) ?
C24C_4^c N23C_4^c C26C_4^c C27C_4^c . . . . -91.(6) ?
N22C_4^c N23C_4^c C26C_4^c C27C_4^c . . . . 80.(4) ?
N23C_4^c C26C_4^c C27C_4^c O28C_4^c . . . . -95.(3) ?
N23C_4^c C26C_4^c C27C_4^c O29C_4^c . . . . 84.(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O29_1 H29_1 O1_17^a 2_755 0.840000 1.700000 2.427(14) 142.800000 ?
O29_1 H29_1 O1_18^b 2_755 0.840000 2.280000 2.982(18) 141.100000 ?
O19_2 H19_2 O18_1 1_655 0.840000 1.750000 2.585(6) 172.000000 ?
O29_2 H29_2 O1_11 . 0.840000 1.740000 2.565(7) 168.100000 ?
O29_3 H29_3 O1_17^a 2_865 0.840000 1.640000 2.443(11) 159.200000 ?
O19_4 H19_4 O19_1 2_666 0.840000 1.650000 2.483(6) 168.900000 ?
O29_4^a H29_4^a O28_1 2_755 0.840000 1.760000 2.601(14) 177.900000 ?
O29B_4^b H29B_4^b O28_1 2_755 0.840000 1.680000 2.517(17) 176.500000 ?
O29C_4^c H29C_4^c O28_1 2_755 0.840000 1.670000 2.48(3) 159.200000 ?
O1_11 H1_11 O3_5^a 1_445 0.9584(11) 2.061(18) 2.983(8) 161.(4) ?
O1_11 H1_11 Cl1_6^b 1_445 0.9584(11) 2.78(4) 3.586(19) 142.(4) ?
O1_11 H1_11 O2_6^b 1_445 0.9584(11) 2.03(5) 2.90(4) 150.(4) ?
O1_11 H1_11 O4_6^b 1_445 0.9584(11) 2.54(5) 3.12(3) 119.(3) ?
O1_11 H2_11 O18_4 1_445 0.9585(11) 1.812(11) 2.742(7) 163.(2) ?
O1_12 H1_12 O1_14 . 0.9584(11) 1.599(11) 2.552(10) 172.(4) ?
O1_12 H2_12 O18_3^a . 0.9584(11) 1.637(18) 2.543(8) 156.(4) ?
O1_12 H2_12 O19_3^a . 0.9584(11) 2.48(3) 3.280(10) 141.(3) ?
O1_12 H2_12 O18B_3^b . 0.9584(11) 2.17(4) 2.91(3) 133.(3) ?
O1_12 H2_12 O19B_3^b . 0.9584(11) 1.82(4) 2.64(4) 142.(4) ?
O1_13 H1_13 O1_12 . 0.9585(11) 1.878(19) 2.733(9) 147.(3) ?
O1_13 H2_13 O19_1 2_666 0.9584(11) 1.846(11) 2.788(7) 167.(3) ?
O1_14 H1_14 O18_2 1_455 0.9584(11) 2.359(14) 3.266(10) 158.(3) ?
O1_14 H2_14 O28_4^a 2_655 0.9584(11) 1.86(3) 2.739(15) 152.(4) ?
O1_14 H2_14 O29B_4^b 2_655 0.9584(11) 2.49(3) 3.360(18) 151.(4) ?
O1_15^a H1_15^a O28_4^a . 0.9583(11) 2.60(3) 3.436(18) 145.(4) ?
O1_16^b H2_16^b N22B_4^b . 0.9584(11) 1.94(5) 2.87(5) 165.(5) ?
O1_17^a H1_17^a N1_3 2_765 0.9584(11) 2.689(12) 3.583(13) 155.(2) ?
O1_17^a H2_17^a O4_5^a 2_665 0.9584(11) 2.26(3) 3.085(12) 144.(4) ?



####################################################################### 
# 
# 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_20GLA002
_database_code_depnum_ccdc_archive 'CCDC 2281065'
loop_
_audit_author_name
_audit_author_address
'Antonio L. Llamas-Saiz'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2024-09-19 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_20GLA002            
;
PROBLEM: Short Inter D...A Contact  O4_2^A   ..N84      .       2.86 Ang.
RESPONSE: The oxygen O4_2a, belonging to the disordered perchlorate anion, 
that is on close intermolecular contact with N84 (2.859 Angs) is involved in 
many weak, but stabilizing, C-H...O hydrogen bonded interactions that may 
explain the short N...O distance. Additionally, a fragment of an aromatic 
ring (-C4H4-C5H5-) acts like a clip, engaging in aromatic C-H...N and 
C-H...O interactions with both, the perchlorate anion and the triazole 
ring (which includes atom N84). These interactions further favour the short 
distance between O4_2a and N84.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            'DS-2 - 20GLA002'
_chemical_formula_moiety         'C42 H54 Co N14 O8, 2(Cl O4), 2[C H4 O]'
_chemical_formula_sum            'C44 H62 Cl2 Co N14 O18'
_chemical_formula_iupac          ?
_chemical_formula_weight         1204.90

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4084(3)
_cell_length_b                   15.0996(4)
_cell_length_c                   17.2362(5)
_cell_angle_alpha                70.5260(10)
_cell_angle_beta                 76.1110(10)
_cell_angle_gamma                70.2810(10)
_cell_volume                     2836.36(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.5330
_cell_measurement_theta_max      29.8940
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.099
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1186

_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            99182
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          SQUEEZE,Disorder

_reflns_number_total             16592
_reflns_number_gt                12807
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0929
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         16592
_refine_ls_number_parameters     734
_refine_ls_number_restraints     465
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+1.8129P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.438
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Cl Cl 0.1484 0.1585 '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'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.46930(2) 0.29580(2) 0.43030(2) 0.01434(5) Uani d . . . 1.0 . .
N N1 0.39712(11) 0.43510(9) 0.45069(8) 0.0150(2) Uani d . . . 1.0 . .
C C2 0.35012(13) 0.51088(11) 0.38996(9) 0.0166(3) Uani d . . . 1.0 . .
C C3 0.29128(14) 0.60247(11) 0.40255(10) 0.0212(3) Uani d . . . 1.0 . .
H H3 0.258522 0.65582 0.358872 0.025 Uiso calc U . R 1.0 . .
C C4 0.28191(15) 0.61352(12) 0.48108(10) 0.0232(3) Uani d . . . 1.0 . .
H H4 0.24299 0.675344 0.49147 0.028 Uiso calc U . R 1.0 . .
C C5 0.32934(14) 0.53432(12) 0.54429(10) 0.0208(3) Uani d . . . 1.0 . .
H H5 0.322484 0.54091 0.598326 0.025 Uiso calc U . R 1.0 . .
C C6 0.38683(13) 0.44556(11) 0.52685(9) 0.0157(3) Uani d . . . 1.0 . .
C C11 0.37046(13) 0.48481(11) 0.31213(9) 0.0167(3) Uani d . . . 1.0 . .
N N12 0.42767(11) 0.38999(9) 0.31249(8) 0.0166(3) Uani d . . . 1.0 . .
N N13 0.44304(12) 0.37997(10) 0.23752(8) 0.0185(3) Uani d . . . 1.0 . .
N N14 0.39518(12) 0.46886(10) 0.18956(8) 0.0191(3) Uani d . . . 1.0 . .
C C15 0.34927(15) 0.53559(12) 0.23292(10) 0.0217(3) Uani d . . . 1.0 . .
H H15 0.310674 0.603065 0.212839 0.026 Uiso calc U . R 1.0 . .
C C16 0.40633(15) 0.48573(12) 0.10011(9) 0.0213(3) Uani d . . . 1.0 . .
H H16A 0.4365 0.422144 0.086647 0.026 Uiso calc U . R 1.0 . .
H H16B 0.462337 0.524154 0.071397 0.026 Uiso calc U . R 1.0 . .
C C17 0.29033(15) 0.54059(13) 0.06923(10) 0.0244(3) Uani d . . . 1.0 . .
O O18 0.19826(12) 0.54376(12) 0.11308(8) 0.0405(4) Uani d . . . 1.0 . .
O O19 0.30950(10) 0.58183(9) -0.01146(7) 0.0237(2) Uani d . . . 1.0 . .
C C20 0.21190(16) 0.63779(13) -0.06140(10) 0.0260(4) Uani d . . . 1.0 . .
C C21 0.27624(17) 0.66914(15) -0.14789(11) 0.0347(4) Uani d . . . 1.0 . .
H H21A 0.220486 0.709711 -0.186515 0.052 Uiso calc U . R 1.0 . .
H H21B 0.323599 0.611035 -0.166084 0.052 Uiso calc U . R 1.0 . .
H H21C 0.326252 0.706932 -0.146995 0.052 Uiso calc U . R 1.0 . .
C C22 0.13893(19) 0.72518(15) -0.02965(12) 0.0381(5) Uani d . . . 1.0 . .
H H22A 0.18929 0.760666 -0.025155 0.057 Uiso calc U . R 1.0 . .
H H22B 0.095865 0.7026 0.02517 0.057 Uiso calc U . R 1.0 . .
H H22C 0.084461 0.768779 -0.06844 0.057 Uiso calc U . R 1.0 . .
C C23 0.14346(17) 0.56989(15) -0.05771(12) 0.0331(4) Uani d . . . 1.0 . .
H H23A 0.090134 0.602188 -0.099057 0.05 Uiso calc U . R 1.0 . .
H H23B 0.099306 0.553954 -0.00208 0.05 Uiso calc U . R 1.0 . .
H H23C 0.196653 0.509604 -0.069606 0.05 Uiso calc U . R 1.0 . .
C C31 0.44268(13) 0.35434(11) 0.58443(9) 0.0160(3) Uani d . . . 1.0 . .
N N32 0.49545(11) 0.27470(9) 0.55412(8) 0.0161(2) Uani d . . . 1.0 . .
N N33 0.53910(12) 0.19865(9) 0.61335(8) 0.0177(3) Uani d . . . 1.0 . .
N N34 0.51470(11) 0.22982(9) 0.68173(8) 0.0173(3) Uani d . . . 1.0 . .
C C35 0.45464(14) 0.32528(11) 0.66716(9) 0.0181(3) Uani d . . . 1.0 . .
H H35 0.426879 0.363729 0.705443 0.022 Uiso calc U . R 1.0 . .
C C36 0.53576(14) 0.15719(12) 0.76080(9) 0.0192(3) Uani d . . . 1.0 . .
H H36A 0.552576 0.186569 0.798428 0.023 Uiso calc U . R 1.0 . .
H H36B 0.60359 0.101747 0.752011 0.023 Uiso calc U . R 1.0 . .
C C37 0.42941(14) 0.12063(12) 0.79992(9) 0.0201(3) Uani d . . . 1.0 . .
O O38 0.33762(11) 0.15876(9) 0.77422(8) 0.0278(3) Uani d . . . 1.0 . .
O O39 0.45516(10) 0.04266(8) 0.86380(7) 0.0232(2) Uani d . . . 1.0 . .
C C40 0.36488(15) -0.00591(13) 0.91616(11) 0.0266(4) Uani d . . . 1.0 . .
C C41 0.43258(18) -0.09186(15) 0.97772(12) 0.0366(5) Uani d . . . 1.0 . .
H H41A 0.495462 -0.133196 0.947625 0.055 Uiso calc U . R 1.0 . .
H H41B 0.381076 -0.130259 1.014839 0.055 Uiso calc U . R 1.0 . .
H H41C 0.465047 -0.067783 1.010562 0.055 Uiso calc U . R 1.0 . .
C C42 0.31691(18) -0.04124(15) 0.86231(12) 0.0344(4) Uani d . . . 1.0 . .
H H42A 0.274991 0.015276 0.821992 0.052 Uiso calc U . R 1.0 . .
H H42B 0.264063 -0.079344 0.89755 0.052 Uiso calc U . R 1.0 . .
H H42C 0.380756 -0.082428 0.832675 0.052 Uiso calc U . R 1.0 . .
C C43 0.27380(17) 0.06539(15) 0.95965(12) 0.0335(4) Uani d . . . 1.0 . .
H H43A 0.234615 0.122162 0.918115 0.05 Uiso calc U . R 1.0 . .
H H43B 0.310957 0.087075 0.991353 0.05 Uiso calc U . R 1.0 . .
H H43C 0.217093 0.032939 0.997526 0.05 Uiso calc U . R 1.0 . .
N N51 0.50023(12) 0.15983(9) 0.40957(8) 0.0173(3) Uani d . . . 1.0 . .
C C52 0.41242(15) 0.12063(12) 0.42206(9) 0.0202(3) Uani d . . . 1.0 . .
C C53 0.43005(17) 0.03298(12) 0.40431(10) 0.0266(4) Uani d . . . 1.0 . .
H H53 0.367835 0.005948 0.412816 0.032 Uiso calc U . R 1.0 . .
C C54 0.54121(18) -0.01357(13) 0.37385(11) 0.0306(4) Uani d . . . 1.0 . .
H H54 0.555656 -0.073661 0.361435 0.037 Uiso calc U . R 1.0 . .
C C55 0.63149(17) 0.02613(12) 0.36122(10) 0.0269(4) Uani d . . . 1.0 . .
H H55 0.707788 -0.005873 0.340401 0.032 Uiso calc U . R 1.0 . .
C C56 0.60748(15) 0.11409(11) 0.37984(9) 0.0196(3) Uani d . . . 1.0 . .
C C61 0.30315(15) 0.17805(12) 0.45827(10) 0.0204(3) Uani d . . . 1.0 . .
N N62 0.30307(12) 0.26291(10) 0.47076(9) 0.0208(3) Uani d . . . 1.0 . .
N N63 0.20168(12) 0.30128(11) 0.50893(10) 0.0265(3) Uani d . . . 1.0 . .
N N64 0.13686(12) 0.24112(11) 0.52017(10) 0.0264(3) Uani d . . . 1.0 . .
C C65 0.19617(15) 0.16377(13) 0.49029(11) 0.0253(4) Uani d . . . 1.0 . .
H H65 0.169807 0.111174 0.49119 0.03 Uiso calc U . R 1.0 . .
C C66 0.02681(15) 0.25412(14) 0.57511(12) 0.0299(4) Uani d . . . 1.0 . .
H H66A -0.028577 0.234947 0.555567 0.036 Uiso calc U . R 1.0 . .
H H66B -0.006283 0.323722 0.574884 0.036 Uiso calc U . R 1.0 . .
C C67 0.04706(15) 0.19053(13) 0.66287(12) 0.0266(4) Uani d . . . 1.0 . .
O O68 0.14112(11) 0.13962(10) 0.68011(8) 0.0334(3) Uani d . . . 1.0 . .
O O69 -0.05161(10) 0.20139(9) 0.71411(8) 0.0292(3) Uani d . . . 1.0 . .
C C70 -0.05416(16) 0.14502(14) 0.80355(12) 0.0298(4) Uani d . . . 1.0 . .
C C71 -0.18178(18) 0.17451(18) 0.83666(15) 0.0483(6) Uani d . . . 1.0 . .
H H71A -0.208297 0.245254 0.829774 0.072 Uiso calc U . R 1.0 . .
H H71B -0.194332 0.139789 0.895792 0.072 Uiso calc U . R 1.0 . .
H H71C -0.225325 0.157582 0.80587 0.072 Uiso calc U . R 1.0 . .
C C72 0.01540(19) 0.17918(17) 0.84346(14) 0.0412(5) Uani d . . . 1.0 . .
H H72A 0.096981 0.161797 0.81906 0.062 Uiso calc U . R 1.0 . .
H H72B 0.008015 0.147442 0.903432 0.062 Uiso calc U . R 1.0 . .
H H72C -0.013906 0.250356 0.833651 0.062 Uiso calc U . R 1.0 . .
C C73 -0.01139(18) 0.03599(14) 0.81214(12) 0.0334(4) Uani d . . . 1.0 . .
H H73A -0.052379 0.019893 0.778968 0.05 Uiso calc U . R 1.0 . .
H H73B -0.02599 -0.00012 0.870689 0.05 Uiso calc U . R 1.0 . .
H H73C 0.071833 0.017727 0.792333 0.05 Uiso calc U . R 1.0 . .
C C81 0.69198(14) 0.16583(11) 0.37004(9) 0.0178(3) Uani d . . . 1.0 . .
N N82 0.65367(11) 0.25611(9) 0.38399(8) 0.0166(3) Uani d . . . 1.0 . .
N N83 0.74227(11) 0.29067(10) 0.37175(8) 0.0196(3) Uani d . . . 1.0 . .
N N84 0.83649(12) 0.22200(10) 0.35041(8) 0.0207(3) Uani d . . . 1.0 . .
C C85 0.80948(15) 0.14359(12) 0.34899(9) 0.0217(3) Uani d . . . 1.0 . .
H H85 0.860606 0.085686 0.336207 0.026 Uiso calc U . R 1.0 . .
C C86 0.95043(14) 0.23524(15) 0.33939(11) 0.0273(4) Uani d . . . 1.0 . .
H H86A 0.990762 0.189782 0.386807 0.033 Uiso calc U . R 1.0 . .
H H86B 0.941882 0.302895 0.339231 0.033 Uiso calc U . R 1.0 . .
C C87 1.02301(14) 0.21668(12) 0.25898(10) 0.0209(3) Uani d . . . 1.0 . .
O O88 0.99274(10) 0.18923(9) 0.21182(7) 0.0265(3) Uani d . . . 1.0 . .
O O89 1.12287(10) 0.23453(9) 0.25177(7) 0.0250(3) Uani d . . . 1.0 . .
C C90 1.21560(14) 0.21895(13) 0.18038(10) 0.0244(3) Uani d . . . 1.0 . .
C C91 1.30892(17) 0.25078(17) 0.19768(13) 0.0387(5) Uani d . . . 1.0 . .
H H91A 1.37461 0.245923 0.152919 0.058 Uiso calc U . R 1.0 . .
H H91B 1.334654 0.20831 0.250733 0.058 Uiso calc U . R 1.0 . .
H H91C 1.277845 0.318681 0.200564 0.058 Uiso calc U . R 1.0 . .
C C92 1.17318(18) 0.28381(17) 0.09893(12) 0.0397(5) Uani d . . . 1.0 . .
H H92A 1.238219 0.28071 0.053591 0.06 Uiso calc U . R 1.0 . .
H H92B 1.139711 0.351484 0.102171 0.06 Uiso calc U . R 1.0 . .
H H92C 1.114182 0.261159 0.088373 0.06 Uiso calc U . R 1.0 . .
C C93 1.25515(17) 0.11112(14) 0.18473(13) 0.0368(5) Uani d . . . 1.0 . .
H H93A 1.194427 0.093641 0.170676 0.055 Uiso calc U . R 1.0 . .
H H93B 1.270751 0.07228 0.241144 0.055 Uiso calc U . R 1.0 . .
H H93C 1.325845 0.097673 0.145187 0.055 Uiso calc U . R 1.0 . .
Cl Cl1_1 0.56765(4) 0.66088(3) 0.10700(3) 0.02512(9) Uani d U . D 1.0 . .
O O1_1 0.60743(13) 0.57213(10) 0.17093(8) 0.0397(3) Uani d U . D 1.0 . .
O O2_1 0.44624(11) 0.70379(10) 0.13104(9) 0.0332(3) Uani d U . D 1.0 . .
O O3_1 0.58462(12) 0.63888(10) 0.02936(8) 0.0357(3) Uani d U . D 1.0 . .
O O4_1 0.63067(12) 0.72836(10) 0.09915(9) 0.0367(3) Uani d U . D 1.0 . .
Cl Cl1_2^a 0.86749(8) 0.06882(7) 0.59663(6) 0.02163(14) Uani d U P D 0.950(2) A
1
O O1_2^a 0.79363(17) 0.09613(15) 0.66783(10) 0.0373(5) Uani d U P D 0.950(2) A
1
O O2_2^a 0.84259(16) -0.01131(12) 0.58505(11) 0.0486(5) Uani d U P D 0.950(2) A
1
O O3_2^a 0.98652(12) 0.04094(11) 0.60905(9) 0.0366(4) Uani d U P D 0.950(2) A 1
O O4_2^a 0.85018(15) 0.15117(10) 0.52465(8) 0.0320(3) Uani d U P D 0.950(2) A 1
Cl Cl1_3^b 0.8558(19) 0.0739(15) 0.5921(14) 0.030(2) Uani d U P D 0.050(2) A 2
O O1_3^b 0.789(2) 0.0481(19) 0.5495(16) 0.031(3) Uani d U P D 0.050(2) A 2
O O2_3^b 0.780(3) 0.122(2) 0.6523(18) 0.025(3) Uani d U P D 0.050(2) A 2
O O3_3^b 0.914(2) 0.1409(17) 0.5323(15) 0.029(3) Uani d U P D 0.050(2) A 2
O O4_3^b 0.941(2) -0.0111(17) 0.6308(16) 0.041(3) Uani d U P D 0.050(2) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N51 . 2.0933(12) ?
Co1 N1 . 2.1025(12) ?
Co1 N12 . 2.1202(13) ?
Co1 N32 . 2.1379(12) ?
Co1 N82 . 2.1788(13) ?
Co1 N62 . 2.1811(14) ?
N1 C2 . 1.3377(19) ?
N1 C6 . 1.3448(18) ?
C2 C3 . 1.391(2) ?
C2 C11 . 1.463(2) ?
C3 C4 . 1.391(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.388(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.384(2) ?
C5 H5 . 0.95 ?
C6 C31 . 1.462(2) ?
C11 C15 . 1.364(2) ?
C11 N12 . 1.3653(19) ?
N12 N13 . 1.3121(17) ?
N13 N14 . 1.3400(18) ?
N14 C15 . 1.345(2) ?
N14 C16 . 1.4561(19) ?
C15 H15 . 0.95 ?
C16 C17 . 1.520(2) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 O18 . 1.205(2) ?
C17 O19 . 1.3199(19) ?
O19 C20 . 1.499(2) ?
C20 C23 . 1.515(3) ?
C20 C21 . 1.515(2) ?
C20 C22 . 1.516(3) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C31 N32 . 1.3678(19) ?
C31 C35 . 1.374(2) ?
N32 N33 . 1.3110(17) ?
N33 N34 . 1.3434(17) ?
N34 C35 . 1.349(2) ?
N34 C36 . 1.4523(19) ?
C35 H35 . 0.95 ?
C36 C37 . 1.522(2) ?
C36 H36A . 0.99 ?
C36 H36B . 0.99 ?
C37 O38 . 1.206(2) ?
C37 O39 . 1.3234(19) ?
O39 C40 . 1.495(2) ?
C40 C41 . 1.513(3) ?
C40 C43 . 1.519(3) ?
C40 C42 . 1.520(3) ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
N51 C56 . 1.341(2) ?
N51 C52 . 1.350(2) ?
C52 C53 . 1.391(2) ?
C52 C61 . 1.463(2) ?
C53 C54 . 1.384(3) ?
C53 H53 . 0.95 ?
C54 C55 . 1.382(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.388(2) ?
C55 H55 . 0.95 ?
C56 C81 . 1.455(2) ?
C61 N62 . 1.368(2) ?
C61 C65 . 1.369(2) ?
N62 N63 . 1.3100(19) ?
N63 N64 . 1.3455(19) ?
N64 C65 . 1.345(2) ?
N64 C66 . 1.457(2) ?
C65 H65 . 0.95 ?
C66 C67 . 1.525(3) ?
C66 H66A . 0.99 ?
C66 H66B . 0.99 ?
C67 O68 . 1.204(2) ?
C67 O69 . 1.322(2) ?
O69 C70 . 1.491(2) ?
C70 C71 . 1.514(3) ?
C70 C73 . 1.516(3) ?
C70 C72 . 1.519(3) ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C81 C85 . 1.366(2) ?
C81 N82 . 1.3668(19) ?
N82 N83 . 1.3145(18) ?
N83 N84 . 1.3442(18) ?
N84 C85 . 1.344(2) ?
N84 C86 . 1.453(2) ?
C85 H85 . 0.95 ?
C86 C87 . 1.517(2) ?
C86 H86A . 0.99 ?
C86 H86B . 0.99 ?
C87 O88 . 1.204(2) ?
C87 O89 . 1.324(2) ?
O89 C90 . 1.491(2) ?
C90 C93 . 1.515(3) ?
C90 C92 . 1.516(3) ?
C90 C91 . 1.516(2) ?
C91 H91A . 0.98 ?
C91 H91B . 0.98 ?
C91 H91C . 0.98 ?
C92 H92A . 0.98 ?
C92 H92B . 0.98 ?
C92 H92C . 0.98 ?
C93 H93A . 0.98 ?
C93 H93B . 0.98 ?
C93 H93C . 0.98 ?
Cl1_1 O3_1 . 1.4350(13) ?
Cl1_1 O4_1 . 1.4363(13) ?
Cl1_1 O2_1 . 1.4427(13) ?
Cl1_1 O1_1 . 1.4436(14) ?
Cl1_2^a O2_2^a . 1.4291(17) ?
Cl1_2^a O4_2^a . 1.4319(15) ?
Cl1_2^a O1_2^a . 1.4347(15) ?
Cl1_2^a O3_2^a . 1.4411(16) ?
Cl1_3^b O3_3^b . 1.431(14) ?
Cl1_3^b O4_3^b . 1.433(13) ?
Cl1_3^b O2_3^b . 1.436(14) ?
Cl1_3^b O1_3^b . 1.444(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N51 Co1 N1 . . 166.36(5) ?
N51 Co1 N12 . . 100.03(5) ?
N1 Co1 N12 . . 75.98(5) ?
N51 Co1 N32 . . 109.64(5) ?
N1 Co1 N32 . . 75.26(5) ?
N12 Co1 N32 . . 150.32(5) ?
N51 Co1 N82 . . 76.31(5) ?
N1 Co1 N82 . . 116.59(5) ?
N12 Co1 N82 . . 92.48(5) ?
N32 Co1 N82 . . 93.86(5) ?
N51 Co1 N62 . . 75.20(5) ?
N1 Co1 N62 . . 91.99(5) ?
N12 Co1 N62 . . 94.64(5) ?
N32 Co1 N62 . . 93.51(5) ?
N82 Co1 N62 . . 151.42(5) ?
C2 N1 C6 . . 120.22(13) ?
C2 N1 Co1 . . 119.32(10) ?
C6 N1 Co1 . . 120.04(10) ?
N1 C2 C3 . . 121.79(14) ?
N1 C2 C11 . . 111.95(13) ?
C3 C2 C11 . . 126.26(14) ?
C4 C3 C2 . . 117.94(15) ?
C4 C3 H3 . . 121.0 ?
C2 C3 H3 . . 121.0 ?
C5 C4 C3 . . 120.10(15) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C6 C5 C4 . . 118.54(14) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
N1 C6 C5 . . 121.40(14) ?
N1 C6 C31 . . 111.81(13) ?
C5 C6 C31 . . 126.79(13) ?
C15 C11 N12 . . 107.57(13) ?
C15 C11 C2 . . 134.64(14) ?
N12 C11 C2 . . 117.73(13) ?
N13 N12 C11 . . 109.98(12) ?
N13 N12 Co1 . . 135.53(10) ?
C11 N12 Co1 . . 114.49(9) ?
N12 N13 N14 . . 105.79(12) ?
N13 N14 C15 . . 112.03(13) ?
N13 N14 C16 . . 120.09(13) ?
C15 N14 C16 . . 127.61(14) ?
N14 C15 C11 . . 104.62(14) ?
N14 C15 H15 . . 127.7 ?
C11 C15 H15 . . 127.7 ?
N14 C16 C17 . . 110.95(13) ?
N14 C16 H16A . . 109.4 ?
C17 C16 H16A . . 109.4 ?
N14 C16 H16B . . 109.4 ?
C17 C16 H16B . . 109.4 ?
H16A C16 H16B . . 108.0 ?
O18 C17 O19 . . 127.59(16) ?
O18 C17 C16 . . 124.00(15) ?
O19 C17 C16 . . 108.40(14) ?
C17 O19 C20 . . 121.49(13) ?
O19 C20 C23 . . 109.38(14) ?
O19 C20 C21 . . 101.77(14) ?
C23 C20 C21 . . 111.31(15) ?
O19 C20 C22 . . 109.18(14) ?
C23 C20 C22 . . 113.03(16) ?
C21 C20 C22 . . 111.55(16) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N32 C31 C35 . . 107.56(13) ?
N32 C31 C6 . . 117.30(13) ?
C35 C31 C6 . . 135.12(14) ?
N33 N32 C31 . . 109.95(12) ?
N33 N32 Co1 . . 134.61(10) ?
C31 N32 Co1 . . 114.80(10) ?
N32 N33 N34 . . 106.16(12) ?
N33 N34 C35 . . 111.93(12) ?
N33 N34 C36 . . 118.21(12) ?
C35 N34 C36 . . 128.81(13) ?
N34 C35 C31 . . 104.40(13) ?
N34 C35 H35 . . 127.8 ?
C31 C35 H35 . . 127.8 ?
N34 C36 C37 . . 109.34(13) ?
N34 C36 H36A . . 109.8 ?
C37 C36 H36A . . 109.8 ?
N34 C36 H36B . . 109.8 ?
C37 C36 H36B . . 109.8 ?
H36A C36 H36B . . 108.3 ?
O38 C37 O39 . . 127.19(15) ?
O38 C37 C36 . . 123.34(14) ?
O39 C37 C36 . . 109.46(13) ?
C37 O39 C40 . . 120.86(13) ?
O39 C40 C41 . . 102.71(14) ?
O39 C40 C43 . . 108.47(14) ?
C41 C40 C43 . . 111.20(16) ?
O39 C40 C42 . . 109.44(14) ?
C41 C40 C42 . . 110.60(16) ?
C43 C40 C42 . . 113.80(16) ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C40 C43 H43A . . 109.5 ?
C40 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C40 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C56 N51 C52 . . 120.15(13) ?
C56 N51 Co1 . . 119.25(10) ?
C52 N51 Co1 . . 120.52(11) ?
N51 C52 C53 . . 121.41(16) ?
N51 C52 C61 . . 112.52(13) ?
C53 C52 C61 . . 126.02(15) ?
C54 C53 C52 . . 117.84(16) ?
C54 C53 H53 . . 121.1 ?
C52 C53 H53 . . 121.1 ?
C55 C54 C53 . . 120.95(15) ?
C55 C54 H54 . . 119.5 ?
C53 C54 H54 . . 119.5 ?
C54 C55 C56 . . 118.11(17) ?
C54 C55 H55 . . 120.9 ?
C56 C55 H55 . . 120.9 ?
N51 C56 C55 . . 121.54(16) ?
N51 C56 C81 . . 113.28(13) ?
C55 C56 C81 . . 125.18(15) ?
N62 C61 C65 . . 107.99(15) ?
N62 C61 C52 . . 117.32(14) ?
C65 C61 C52 . . 134.48(15) ?
N63 N62 C61 . . 109.51(13) ?
N63 N62 Co1 . . 136.23(11) ?
C61 N62 Co1 . . 114.14(11) ?
N62 N63 N64 . . 106.29(13) ?
N63 N64 C65 . . 111.89(14) ?
N63 N64 C66 . . 118.94(15) ?
C65 N64 C66 . . 127.80(15) ?
N64 C65 C61 . . 104.33(14) ?
N64 C65 H65 . . 127.8 ?
C61 C65 H65 . . 127.8 ?
N64 C66 C67 . . 108.84(14) ?
N64 C66 H66A . . 109.9 ?
C67 C66 H66A . . 109.9 ?
N64 C66 H66B . . 109.9 ?
C67 C66 H66B . . 109.9 ?
H66A C66 H66B . . 108.3 ?
O68 C67 O69 . . 127.11(18) ?
O68 C67 C66 . . 122.87(16) ?
O69 C67 C66 . . 110.02(15) ?
C67 O69 C70 . . 119.97(14) ?
O69 C70 C71 . . 102.22(15) ?
O69 C70 C73 . . 110.33(15) ?
C71 C70 C73 . . 110.51(17) ?
O69 C70 C72 . . 108.67(16) ?
C71 C70 C72 . . 111.25(18) ?
C73 C70 C72 . . 113.28(17) ?
C70 C71 H71A . . 109.5 ?
C70 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C70 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C70 C72 H72A . . 109.5 ?
C70 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C70 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C70 C73 H73A . . 109.5 ?
C70 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
C70 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
C85 C81 N82 . . 108.09(14) ?
C85 C81 C56 . . 133.43(14) ?
N82 C81 C56 . . 118.48(14) ?
N83 N82 C81 . . 109.29(13) ?
N83 N82 Co1 . . 137.99(10) ?
C81 N82 Co1 . . 112.42(10) ?
N82 N83 N84 . . 106.29(12) ?
C85 N84 N83 . . 111.81(13) ?
C85 N84 C86 . . 128.40(14) ?
N83 N84 C86 . . 119.54(14) ?
N84 C85 C81 . . 104.51(14) ?
N84 C85 H85 . . 127.7 ?
C81 C85 H85 . . 127.7 ?
N84 C86 C87 . . 111.89(13) ?
N84 C86 H86A . . 109.2 ?
C87 C86 H86A . . 109.2 ?
N84 C86 H86B . . 109.2 ?
C87 C86 H86B . . 109.2 ?
H86A C86 H86B . . 107.9 ?
O88 C87 O89 . . 127.48(15) ?
O88 C87 C86 . . 124.36(15) ?
O89 C87 C86 . . 108.15(13) ?
C87 O89 C90 . . 121.12(13) ?
O89 C90 C93 . . 108.65(14) ?
O89 C90 C92 . . 110.45(14) ?
C93 C90 C92 . . 112.94(17) ?
O89 C90 C91 . . 101.92(14) ?
C93 C90 C91 . . 111.52(16) ?
C92 C90 C91 . . 110.79(16) ?
C90 C91 H91A . . 109.5 ?
C90 C91 H91B . . 109.5 ?
H91A C91 H91B . . 109.5 ?
C90 C91 H91C . . 109.5 ?
H91A C91 H91C . . 109.5 ?
H91B C91 H91C . . 109.5 ?
C90 C92 H92A . . 109.5 ?
C90 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C90 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
C90 C93 H93A . . 109.5 ?
C90 C93 H93B . . 109.5 ?
H93A C93 H93B . . 109.5 ?
C90 C93 H93C . . 109.5 ?
H93A C93 H93C . . 109.5 ?
H93B C93 H93C . . 109.5 ?
O3_1 Cl1_1 O4_1 . . 110.02(8) ?
O3_1 Cl1_1 O2_1 . . 109.82(9) ?
O4_1 Cl1_1 O2_1 . . 109.24(8) ?
O3_1 Cl1_1 O1_1 . . 109.84(8) ?
O4_1 Cl1_1 O1_1 . . 109.34(9) ?
O2_1 Cl1_1 O1_1 . . 108.55(8) ?
O2_2^a Cl1_2^a O4_2^a . . 110.38(12) ?
O2_2^a Cl1_2^a O1_2^a . . 109.93(13) ?
O4_2^a Cl1_2^a O1_2^a . . 109.31(11) ?
O2_2^a Cl1_2^a O3_2^a . . 109.69(12) ?
O4_2^a Cl1_2^a O3_2^a . . 108.19(11) ?
O1_2^a Cl1_2^a O3_2^a . . 109.30(11) ?
O3_3^b Cl1_3^b O4_3^b . . 108.7(16) ?
O3_3^b Cl1_3^b O2_3^b . . 108.5(17) ?
O4_3^b Cl1_3^b O2_3^b . . 111.0(17) ?
O3_3^b Cl1_3^b O1_3^b . . 108.4(16) ?
O4_3^b Cl1_3^b O1_3^b . . 110.7(16) ?
O2_3^b Cl1_3^b O1_3^b . . 109.4(17) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . 1.0(2) ?
Co1 N1 C2 C3 . . . . 173.65(12) ?
C6 N1 C2 C11 . . . . -179.87(13) ?
Co1 N1 C2 C11 . . . . -7.26(17) ?
N1 C2 C3 C4 . . . . -0.3(2) ?
C11 C2 C3 C4 . . . . -179.20(15) ?
C2 C3 C4 C5 . . . . -0.7(2) ?
C3 C4 C5 C6 . . . . 0.9(3) ?
C2 N1 C6 C5 . . . . -0.9(2) ?
Co1 N1 C6 C5 . . . . -173.43(12) ?
C2 N1 C6 C31 . . . . 179.29(13) ?
Co1 N1 C6 C31 . . . . 6.74(17) ?
C4 C5 C6 N1 . . . . -0.1(2) ?
C4 C5 C6 C31 . . . . 179.73(15) ?
N1 C2 C11 C15 . . . . -174.00(17) ?
C3 C2 C11 C15 . . . . 5.0(3) ?
N1 C2 C11 N12 . . . . 2.7(2) ?
C3 C2 C11 N12 . . . . -178.30(15) ?
C15 C11 N12 N13 . . . . 0.20(18) ?
C2 C11 N12 N13 . . . . -177.31(13) ?
C15 C11 N12 Co1 . . . . -179.59(11) ?
C2 C11 N12 Co1 . . . . 2.90(17) ?
C11 N12 N13 N14 . . . . -0.08(16) ?
Co1 N12 N13 N14 . . . . 179.64(11) ?
N12 N13 N14 C15 . . . . -0.07(18) ?
N12 N13 N14 C16 . . . . 174.40(13) ?
N13 N14 C15 C11 . . . . 0.19(18) ?
C16 N14 C15 C11 . . . . -173.77(15) ?
N12 C11 C15 N14 . . . . -0.23(18) ?
C2 C11 C15 N14 . . . . 176.67(17) ?
N13 N14 C16 C17 . . . . 132.83(15) ?
C15 N14 C16 C17 . . . . -53.6(2) ?
N14 C16 C17 O18 . . . . -20.7(2) ?
N14 C16 C17 O19 . . . . 159.55(13) ?
O18 C17 O19 C20 . . . . -2.6(3) ?
C16 C17 O19 C20 . . . . 177.18(13) ?
C17 O19 C20 C23 . . . . -61.79(19) ?
C17 O19 C20 C21 . . . . -179.61(15) ?
C17 O19 C20 C22 . . . . 62.4(2) ?
N1 C6 C31 N32 . . . . 0.13(19) ?
C5 C6 C31 N32 . . . . -179.69(15) ?
N1 C6 C31 C35 . . . . -178.05(17) ?
C5 C6 C31 C35 . . . . 2.1(3) ?
C35 C31 N32 N33 . . . . -0.06(17) ?
C6 C31 N32 N33 . . . . -178.72(13) ?
C35 C31 N32 Co1 . . . . 172.15(10) ?
C6 C31 N32 Co1 . . . . -6.50(17) ?
C31 N32 N33 N34 . . . . -0.30(16) ?
Co1 N32 N33 N34 . . . . -170.36(11) ?
N32 N33 N34 C35 . . . . 0.58(17) ?
N32 N33 N34 C36 . . . . 169.87(13) ?
N33 N34 C35 C31 . . . . -0.61(17) ?
C36 N34 C35 C31 . . . . -168.48(14) ?
N32 C31 C35 N34 . . . . 0.40(17) ?
C6 C31 C35 N34 . . . . 178.70(16) ?
N33 N34 C36 C37 . . . . -87.55(16) ?
C35 N34 C36 C37 . . . . 79.67(19) ?
N34 C36 C37 O38 . . . . -10.8(2) ?
N34 C36 C37 O39 . . . . 168.78(12) ?
O38 C37 O39 C40 . . . . -3.1(3) ?
C36 C37 O39 C40 . . . . 177.33(13) ?
C37 O39 C40 C41 . . . . 177.73(15) ?
C37 O39 C40 C43 . . . . -64.48(19) ?
C37 O39 C40 C42 . . . . 60.2(2) ?
C56 N51 C52 C53 . . . . -0.3(2) ?
Co1 N51 C52 C53 . . . . 176.43(12) ?
C56 N51 C52 C61 . . . . 177.31(13) ?
Co1 N51 C52 C61 . . . . -5.92(17) ?
N51 C52 C53 C54 . . . . 0.5(2) ?
C61 C52 C53 C54 . . . . -176.84(16) ?
C52 C53 C54 C55 . . . . -0.3(3) ?
C53 C54 C55 C56 . . . . -0.1(3) ?
C52 N51 C56 C55 . . . . 0.0(2) ?
Co1 N51 C56 C55 . . . . -176.85(12) ?
C52 N51 C56 C81 . . . . -179.97(13) ?
Co1 N51 C56 C81 . . . . 3.22(17) ?
C54 C55 C56 N51 . . . . 0.3(2) ?
C54 C55 C56 C81 . . . . -179.82(15) ?
N51 C52 C61 N62 . . . . 2.8(2) ?
C53 C52 C61 N62 . . . . -179.70(15) ?
N51 C52 C61 C65 . . . . -171.23(17) ?
C53 C52 C61 C65 . . . . 6.3(3) ?
C65 C61 N62 N63 . . . . 0.14(19) ?
C52 C61 N62 N63 . . . . -175.36(14) ?
C65 C61 N62 Co1 . . . . 176.79(11) ?
C52 C61 N62 Co1 . . . . 1.29(18) ?
C61 N62 N63 N64 . . . . -0.46(18) ?
Co1 N62 N63 N64 . . . . -176.04(12) ?
N62 N63 N64 C65 . . . . 0.6(2) ?
N62 N63 N64 C66 . . . . 168.30(15) ?
N63 N64 C65 C61 . . . . -0.5(2) ?
C66 N64 C65 C61 . . . . -166.85(16) ?
N62 C61 C65 N64 . . . . 0.24(18) ?
C52 C61 C65 N64 . . . . 174.64(17) ?
N63 N64 C66 C67 . . . . -90.87(18) ?
C65 N64 C66 C67 . . . . 74.6(2) ?
N64 C66 C67 O68 . . . . 0.3(2) ?
N64 C66 C67 O69 . . . . 179.70(14) ?
O68 C67 O69 C70 . . . . -1.7(3) ?
C66 C67 O69 C70 . . . . 178.94(14) ?
C67 O69 C70 C71 . . . . -176.71(17) ?
C67 O69 C70 C73 . . . . -59.2(2) ?
C67 O69 C70 C72 . . . . 65.6(2) ?
N51 C56 C81 C85 . . . . 173.81(16) ?
C55 C56 C81 C85 . . . . -6.1(3) ?
N51 C56 C81 N82 . . . . -5.8(2) ?
C55 C56 C81 N82 . . . . 174.28(15) ?
C85 C81 N82 N83 . . . . 0.53(17) ?
C56 C81 N82 N83 . . . . -179.77(13) ?
C85 C81 N82 Co1 . . . . -174.29(10) ?
C56 C81 N82 Co1 . . . . 5.41(16) ?
C81 N82 N83 N84 . . . . -0.24(16) ?
Co1 N82 N83 N84 . . . . 172.59(11) ?
N82 N83 N84 C85 . . . . -0.15(17) ?
N82 N83 N84 C86 . . . . -174.91(13) ?
N83 N84 C85 C81 . . . . 0.46(17) ?
C86 N84 C85 C81 . . . . 174.65(15) ?
N82 C81 C85 N84 . . . . -0.59(17) ?
C56 C81 C85 N84 . . . . 179.78(16) ?
C85 N84 C86 C87 . . . . 54.4(2) ?
N83 N84 C86 C87 . . . . -131.84(15) ?
N84 C86 C87 O88 . . . . -3.7(2) ?
N84 C86 C87 O89 . . . . 177.17(14) ?
O88 C87 O89 C90 . . . . -1.6(3) ?
C86 C87 O89 C90 . . . . 177.48(14) ?
C87 O89 C90 C93 . . . . -63.5(2) ?
C87 O89 C90 C92 . . . . 60.9(2) ?
C87 O89 C90 C91 . . . . 178.66(15) ?




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
