# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_yelloworgc_a
_database_code_depnum_ccdc_archive 'CCDC 1983935'
loop_
_audit_author_name
_audit_author_address
'Nina Lock'
;Aarhus University
Denmark
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H12 N4'
_chemical_formula_sum            'C16 H12 N4'
_chemical_formula_weight         260.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.963(2)
_cell_length_b                   8.349(2)
_cell_length_c                   9.742(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.776(4)
_cell_angle_gamma                90
_cell_volume                     601.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3244
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.59

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   0.5033
_exptl_transmission_factor_max   0.7449
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'SADABS-2014/5 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15991
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         20.493
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1225
_reflns_number_gt                965
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1225
_refine_ls_number_parameters     98
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6487(2) 0.7134(2) 0.50944(18) 0.0150(4) Uani 1 1 d D . . . .
H1N H 0.725(4) 0.742(4) 0.600(2) 0.022 Uiso 0.7 1 d D U P . .
C1 C 0.6608(3) 0.5724(2) 0.4404(2) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.4340(2) 0.7233(2) 0.28336(18) 0.0169(4) Uani 1 1 d D . . . .
H2N H 0.332(6) 0.727(10) 0.206(5) 0.025 Uiso 0.3 1 d D U P . .
C2 C 0.7796(3) 0.4440(2) 0.4869(2) 0.0176(5) Uani 1 1 d . . . . .
H2 H 0.869525 0.439137 0.583730 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7597(3) 0.3243(3) 0.3849(2) 0.0216(5) Uani 1 1 d . . . . .
H3 H 0.838576 0.234572 0.411960 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6275(3) 0.3310(3) 0.2435(2) 0.0209(5) Uani 1 1 d . . . . .
H4 H 0.618941 0.246084 0.176277 0.025 Uiso 1 1 calc R U . . .
C7 C 0.5131(3) 0.7996(3) 0.4100(2) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.4639(3) 0.9601(3) 0.4367(2) 0.0177(5) Uani 1 1 d . . . . .
H8 H 0.372525 1.012747 0.357351 0.021 Uiso 1 1 calc R U . . .
C6 C 0.5269(3) 0.5803(2) 0.2996(2) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.5090(3) 0.4574(3) 0.1984(2) 0.0192(5) Uani 1 1 d . . . . .
H5 H 0.418342 0.460885 0.101864 0.023 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.359(3) . ?
N1 C1 1.377(3) . ?
N1 H1N 0.903(18) . ?
C1 C2 1.390(3) . ?
C1 C6 1.392(3) . ?
N2 C7 1.322(3) . ?
N2 C6 1.382(3) . ?
N2 H2N 0.88(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C7 C8 1.446(3) . ?
C8 C8 1.331(4) 3_676 ?
C8 H8 0.9500 . ?
C6 C5 1.393(3) . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 106.60(17) . . ?
C7 N1 H1N 129(2) . . ?
C1 N1 H1N 124(2) . . ?
N1 C1 C2 131.5(2) . . ?
N1 C1 C6 105.88(18) . . ?
C2 C1 C6 122.55(19) . . ?
C7 N2 C6 105.06(17) . . ?
C7 N2 H2N 139(5) . . ?
C6 N2 H2N 114(5) . . ?
C3 C2 C1 116.3(2) . . ?
C3 C2 H2 121.9 . . ?
C1 C2 H2 121.9 . . ?
C2 C3 C4 121.9(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
N2 C7 N1 112.82(19) . . ?
N2 C7 C8 123.16(19) . . ?
N1 C7 C8 123.99(18) . . ?
C8 C8 C7 125.3(3) 3_676 . ?
C8 C8 H8 117.3 3_676 . ?
C7 C8 H8 117.3 . . ?
N2 C6 C1 109.62(17) . . ?
N2 C6 C5 130.18(19) . . ?
C1 C6 C5 120.14(19) . . ?
C4 C5 C6 117.5(2) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N2 0.903(18) 1.95(2) 2.839(2) 166(3) 4_676
N2 H2N N1 0.88(2) 1.99(3) 2.839(2) 161(7) 4_575

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_exp_411_sq
_database_code_depnum_ccdc_archive 'CCDC 1983937'
loop_
_audit_author_name
_audit_author_address
'Nina Lock'
;Aarhus University
Denmark
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H58 Co4 N16 O8, C6 H3 O2, 2 (H2 O), [+ C6 H3 O2, 6 (C3 H7 N O), 6.5 (H2 O)]'
_chemical_formula_sum            'C82 H65 Co4 N16 O12'
_chemical_formula_weight         1702.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   15.6211(8)
_cell_length_b                   21.1135(12)
_cell_length_c                   32.721(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.605(5)
_cell_angle_gamma                90
_cell_volume                     10770.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(16)
_cell_measurement_reflns_used    7494
_cell_measurement_theta_min      2.5970
_cell_measurement_theta_max      22.4710

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_F_000             3492
_exptl_transmission_factor_min   0.60615
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(16)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_reflns_number            71010
_diffrn_reflns_av_unetI/netI     0.1955
_diffrn_reflns_av_R_equivalents  0.1490
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22021
_reflns_number_gt                12017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
  Weak diffraction of a small crystal limited the data quality
 and overall resolution of the structure. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1930P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.104(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         22021
_refine_ls_number_parameters     1033
_refine_ls_number_restraints     2344
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.1143
_refine_ls_wR_factor_ref         0.3252
_refine_ls_wR_factor_gt          0.2778
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.31937(11) 0.53109(10) 0.70209(7) 0.0391(5) Uani 1 1 d . . . . .
Co2 Co 0.34426(11) 0.46553(10) 0.78293(7) 0.0391(5) Uani 1 1 d . . . . .
Co3 Co 0.50079(11) 0.55855(10) 0.75949(6) 0.0363(5) Uani 1 1 d . . . . .
Co4 Co 0.48448(11) 0.43890(9) 0.71310(7) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.2690(7) 0.6233(6) 0.7078(4) 0.047(3) Uani 1 1 d D U . . .
C1 C 0.2032(9) 0.6575(8) 0.6871(4) 0.049(3) Uani 1 1 d D U . . .
C2 C 0.1814(11) 0.6589(8) 0.6444(5) 0.058(4) Uani 1 1 d D U . . .
H2 H 0.215936 0.641432 0.625197 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0994(10) 0.6905(8) 0.6331(5) 0.059(4) Uani 1 1 d D U . . .
H3 H 0.074378 0.686850 0.606609 0.071 Uiso 1 1 calc R U . . .
C4 C 0.0603(11) 0.7252(10) 0.6618(5) 0.070(5) Uani 1 1 d D U . . .
H4 H 0.017124 0.753102 0.652879 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0805(10) 0.7214(8) 0.7020(5) 0.057(4) Uani 1 1 d D U . . .
H5 H 0.047617 0.741658 0.720816 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1539(8) 0.6852(8) 0.7151(4) 0.049(4) Uani 1 1 d D U . . .
N2 N 0.1930(7) 0.6744(5) 0.7528(4) 0.041(3) Uani 1 1 d D U . . .
H2A H 0.177781 0.688639 0.775882 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2622(7) 0.6358(6) 0.7462(4) 0.035(3) Uani 1 1 d D U . . .
C8 C 0.3199(7) 0.6071(6) 0.7810(4) 0.027(2) Uani 1 1 d D U . . .
H8 H 0.286204 0.591152 0.803090 0.033 Uiso 1 1 calc R U . . .
O1 O 0.3665(4) 0.5575(4) 0.7629(2) 0.0227(16) Uani 1 1 d D U . . .
C9 C 0.3810(9) 0.6624(7) 0.7962(5) 0.048(4) Uani 1 1 d D U . . .
H9A H 0.409440 0.680180 0.773304 0.058 Uiso 1 1 calc R U . . .
H9B H 0.348139 0.695736 0.808299 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4477(7) 0.6362(7) 0.8280(4) 0.039(3) Uani 1 1 d D U . . .
N4 N 0.4476(7) 0.6459(6) 0.8682(4) 0.045(3) Uani 1 1 d D U . . .
H4A H 0.410536 0.667676 0.880500 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5177(9) 0.6148(9) 0.8865(4) 0.053(4) Uani 1 1 d D U . . .
C12 C 0.5468(11) 0.6052(10) 0.9281(5) 0.068(5) Uani 1 1 d D U . . .
H12 H 0.516676 0.619184 0.950001 0.082 Uiso 1 1 calc R U . . .
C13 C 0.6261(11) 0.5722(11) 0.9333(6) 0.079(6) Uani 1 1 d D U . . .
H13 H 0.653082 0.568725 0.959313 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6641(9) 0.5450(10) 0.9004(5) 0.063(5) Uani 1 1 d D U . . .
H14 H 0.712575 0.520197 0.906015 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6354(8) 0.5520(8) 0.8597(5) 0.050(4) Uani 1 1 d D U . . .
H15 H 0.663829 0.534018 0.838407 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5608(8) 0.5879(8) 0.8529(4) 0.047(3) Uani 1 1 d D U . . .
N3 N 0.5119(7) 0.5995(6) 0.8172(4) 0.043(3) Uani 1 1 d D U . . .
N5 N 0.5368(7) 0.6381(5) 0.7253(4) 0.044(3) Uani 1 1 d D U . . .
C17 C 0.5801(9) 0.6956(7) 0.7302(5) 0.052(3) Uani 1 1 d D U . . .
C18 C 0.5906(11) 0.7307(8) 0.7662(6) 0.066(5) Uani 1 1 d D U . . .
H18 H 0.573609 0.716234 0.791337 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6303(18) 0.7916(10) 0.7607(6) 0.095(7) Uani 1 1 d D U . . .
H19 H 0.642883 0.816848 0.783644 0.114 Uiso 1 1 calc R U . . .
C20 C 0.6508(14) 0.8144(10) 0.7220(6) 0.093(7) Uani 1 1 d D U . . .
H20 H 0.675340 0.854311 0.720002 0.111 Uiso 1 1 calc R U . . .
C21 C 0.6357(12) 0.7797(8) 0.6879(6) 0.067(5) Uani 1 1 d D U . . .
H21 H 0.649380 0.794395 0.662354 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5977(9) 0.7192(7) 0.6930(5) 0.052(4) Uani 1 1 d D U . . .
N6 N 0.5720(8) 0.6738(6) 0.6649(4) 0.053(3) Uani 1 1 d D U . . .
H6 H 0.578340 0.675180 0.639022 0.064 Uiso 1 1 calc R U . . .
C23 C 0.5349(9) 0.6267(6) 0.6852(5) 0.045(3) Uani 1 1 d D U . . .
C24 C 0.4924(7) 0.5673(6) 0.6663(4) 0.036(3) Uani 1 1 d D U . . .
H24 H 0.534674 0.540236 0.653900 0.044 Uiso 1 1 calc R U . . .
O2 O 0.4531(4) 0.5350(4) 0.6987(3) 0.0271(18) Uani 1 1 d D U . . .
C25 C 0.4254(9) 0.5955(7) 0.6322(5) 0.050(4) Uani 1 1 d D U . . .
H25A H 0.392861 0.629482 0.643837 0.059 Uiso 1 1 calc R U . . .
H25B H 0.455675 0.612694 0.609725 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3654(9) 0.5434(7) 0.6168(4) 0.052(4) Uani 1 1 d D U . . .
N8 N 0.3676(9) 0.5220(7) 0.5794(4) 0.061(4) Uani 1 1 d D U . . .
H8A H 0.402588 0.533661 0.561594 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3028(12) 0.4766(10) 0.5736(5) 0.073(5) Uani 1 1 d D U . . .
C28 C 0.2727(14) 0.4381(11) 0.5405(6) 0.087(6) Uani 1 1 d D U . . .
H28 H 0.301272 0.433880 0.516540 0.104 Uiso 1 1 calc R U . . .
C29 C 0.1961(14) 0.4069(11) 0.5472(6) 0.087(6) Uani 1 1 d D U . . .
H29 H 0.171276 0.384318 0.525062 0.104 Uiso 1 1 calc R U . . .
C30 C 0.1531(14) 0.4055(10) 0.5824(5) 0.083(6) Uani 1 1 d D U . . .
H30 H 0.104439 0.380522 0.584310 0.099 Uiso 1 1 calc R U . . .
C31 C 0.1844(10) 0.4428(8) 0.6156(5) 0.058(4) Uani 1 1 d D U . . .
H31 H 0.155994 0.444403 0.639674 0.070 Uiso 1 1 calc R U . . .
C32 C 0.2598(10) 0.4776(8) 0.6113(5) 0.056(4) Uani 1 1 d D U . . .
N7 N 0.3028(7) 0.5198(6) 0.6380(4) 0.044(3) Uani 1 1 d D U . . .
N9 N 0.2957(7) 0.3724(5) 0.7818(4) 0.040(3) Uani 1 1 d D U . . .
C33 C 0.2445(8) 0.3382(6) 0.8072(4) 0.039(3) Uani 1 1 d D U . . .
C34 C 0.2485(11) 0.3381(8) 0.8512(5) 0.057(4) Uani 1 1 d D U . . .
H34 H 0.288698 0.361863 0.866762 0.068 Uiso 1 1 calc R U . . .
C35 C 0.1850(11) 0.2981(9) 0.8701(5) 0.062(4) Uani 1 1 d D U . . .
H35 H 0.188065 0.291448 0.898226 0.074 Uiso 1 1 calc R U . . .
C36 C 0.1207(11) 0.2704(8) 0.8452(5) 0.058(4) Uani 1 1 d D U . . .
H36 H 0.078091 0.248135 0.857780 0.069 Uiso 1 1 calc R U . . .
C37 C 0.1156(10) 0.2735(9) 0.8039(5) 0.059(4) Uani 1 1 d D U . . .
H37 H 0.072556 0.252573 0.788316 0.071 Uiso 1 1 calc R U . . .
C38 C 0.1784(8) 0.3099(7) 0.7853(5) 0.047(3) Uani 1 1 d D U . . .
N10 N 0.1891(7) 0.3231(6) 0.7444(4) 0.049(3) Uani 1 1 d D U . . .
H10 H 0.156839 0.311231 0.723510 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2634(8) 0.3596(7) 0.7445(4) 0.043(3) Uani 1 1 d D U . . .
C40 C 0.2994(8) 0.3882(6) 0.7057(4) 0.037(3) Uani 1 1 d D U . . .
H40 H 0.251941 0.403310 0.687242 0.045 Uiso 1 1 calc R U . . .
O3 O 0.3515(4) 0.4394(4) 0.7182(3) 0.0279(18) Uani 1 1 d D U . . .
C41 C 0.3462(8) 0.3336(7) 0.6849(4) 0.043(3) Uani 1 1 d D U . . .
H41A H 0.383118 0.312036 0.705408 0.051 Uiso 1 1 calc R U . . .
H41B H 0.303944 0.303293 0.674100 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3996(8) 0.3552(7) 0.6506(4) 0.041(3) Uani 1 1 d D U . . .
N12 N 0.3960(8) 0.3295(7) 0.6133(4) 0.051(3) Uani 1 1 d D U . . .
H12A H 0.357152 0.303867 0.603443 0.062 Uiso 1 1 calc R U . . .
C43 C 0.4652(11) 0.3513(10) 0.5932(5) 0.069(5) Uani 1 1 d D U . . .
C44 C 0.4895(14) 0.3437(13) 0.5530(6) 0.096(8) Uani 1 1 d D U . . .
H44 H 0.457103 0.321082 0.533105 0.115 Uiso 1 1 calc R U . . .
C45 C 0.5695(13) 0.3745(12) 0.5452(7) 0.091(7) Uani 1 1 d D U . . .
H45 H 0.597724 0.363062 0.522160 0.110 Uiso 1 1 calc R U . . .
C46 C 0.6050(11) 0.4199(11) 0.5710(6) 0.075(6) Uani 1 1 d D U . . .
H46 H 0.650192 0.444285 0.562514 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5747(9) 0.4302(10) 0.6095(6) 0.071(5) Uani 1 1 d D U . . .
H47 H 0.601092 0.459876 0.627107 0.085 Uiso 1 1 calc R U . . .
C48 C 0.5054(8) 0.3961(7) 0.6212(4) 0.048(3) Uani 1 1 d D U . . .
N11 N 0.4631(7) 0.3981(6) 0.6573(4) 0.045(3) Uani 1 1 d D U . . .
N13 N 0.5349(7) 0.3562(6) 0.7428(4) 0.043(3) Uani 1 1 d D U . . .
C49 C 0.5769(9) 0.3005(7) 0.7326(5) 0.050(3) Uani 1 1 d D U . . .
C50 C 0.5674(11) 0.2639(8) 0.6965(5) 0.062(4) Uani 1 1 d D U . . .
H50 H 0.532537 0.276152 0.673793 0.074 Uiso 1 1 calc R U . . .
C51 C 0.6161(16) 0.2063(10) 0.6978(7) 0.092(7) Uani 1 1 d D U . . .
H51 H 0.613731 0.180828 0.674556 0.111 Uiso 1 1 calc R U . . .
C52 C 0.6652(15) 0.1871(9) 0.7309(6) 0.084(6) Uani 1 1 d D U . . .
H52 H 0.691858 0.147784 0.730185 0.100 Uiso 1 1 calc R U . . .
C53 C 0.6771(12) 0.2226(9) 0.7649(6) 0.073(5) Uani 1 1 d D U . . .
H53 H 0.714829 0.210795 0.786677 0.088 Uiso 1 1 calc R U . . .
C54 C 0.6276(10) 0.2799(7) 0.7654(5) 0.055(4) Uani 1 1 d D U . . .
N14 N 0.6204(8) 0.3249(6) 0.7953(4) 0.055(3) Uani 1 1 d D U . . .
H14A H 0.647715 0.325225 0.818999 0.066 Uiso 1 1 calc R U . . .
C55 C 0.5627(8) 0.3685(6) 0.7810(4) 0.042(3) Uani 1 1 d D U . . .
C56 C 0.5300(8) 0.4268(6) 0.8048(4) 0.038(3) Uani 1 1 d D U . . .
H56 H 0.579219 0.452842 0.814313 0.045 Uiso 1 1 calc R U . . .
O4 O 0.4780(5) 0.4612(5) 0.7784(3) 0.037(2) Uani 1 1 d D U . . .
C57 C 0.4896(9) 0.3983(7) 0.8414(4) 0.042(3) Uani 1 1 d D U . . .
H57A H 0.453540 0.362960 0.832378 0.050 Uiso 1 1 calc R U . . .
H57B H 0.534578 0.381958 0.860382 0.050 Uiso 1 1 calc R U . . .
C58 C 0.4365(8) 0.4454(8) 0.8635(4) 0.048(3) Uani 1 1 d D U . . .
N16 N 0.4488(9) 0.4581(8) 0.9029(4) 0.066(4) Uani 1 1 d D U . . .
H16 H 0.490388 0.444423 0.918969 0.079 Uiso 1 1 calc R U . . .
C59 C 0.3833(10) 0.4972(9) 0.9138(5) 0.059(4) Uani 1 1 d D U . . .
C60 C 0.3681(10) 0.5275(9) 0.9513(5) 0.062(4) Uani 1 1 d D U . . .
H60 H 0.405877 0.524280 0.974373 0.074 Uiso 1 1 calc R U . . .
C61 C 0.2913(13) 0.5630(12) 0.9512(5) 0.082(6) Uani 1 1 d D U . . .
H61 H 0.273692 0.578108 0.976029 0.099 Uiso 1 1 calc R U . . .
C62 C 0.2405(9) 0.5763(8) 0.9156(4) 0.052(4) Uani 1 1 d D U . . .
H62 H 0.195329 0.604913 0.916066 0.062 Uiso 1 1 calc R U . . .
C63 C 0.2589(8) 0.5456(7) 0.8788(4) 0.044(3) Uani 1 1 d D U . . .
H63 H 0.222296 0.550682 0.855493 0.053 Uiso 1 1 calc R U . . .
C64 C 0.3312(8) 0.5082(8) 0.8773(5) 0.053(4) Uani 1 1 d D U . . .
N15 N 0.3654(6) 0.4731(6) 0.8463(4) 0.043(3) Uani 1 1 d D U . . .
O5 O 0.6299(5) 0.5364(6) 0.7595(3) 0.042(2) Uani 1 1 d D U . . .
O6 O 0.6110(5) 0.4624(5) 0.7070(3) 0.042(2) Uani 1 1 d D U . . .
C65 C 0.6542(9) 0.4983(9) 0.7327(5) 0.052(4) Uani 1 1 d D U . . .
C66 C 0.7521(8) 0.4888(8) 0.7306(5) 0.045(3) Uani 1 1 d D U . . .
C67 C 0.8050(9) 0.5139(8) 0.7605(6) 0.056(4) Uani 1 1 d D U . . .
H67 H 0.781564 0.534004 0.782499 0.068 Uiso 1 1 calc R U . . .
C68 C 0.8950(9) 0.5104(7) 0.7593(5) 0.048(3) Uani 1 1 d D U . . .
C69 C 0.9546(9) 0.5388(9) 0.7883(5) 0.058(4) Uani 1 1 d D U . . .
H69 H 0.933625 0.562324 0.809488 0.070 Uiso 1 1 calc R U . . .
C70 C 1.0382(8) 0.5334(8) 0.7865(5) 0.042(3) Uani 1 1 d D U . . .
H70 H 1.074830 0.548699 0.807757 0.051 Uiso 1 1 calc R U . . .
O7 O 1.2140(6) 0.4912(5) 0.7818(3) 0.041(2) Uani 1 1 d D U . . .
O8 O 1.1934(5) 0.5027(5) 0.7129(3) 0.040(2) Uani 1 1 d D U . . .
C76 C 1.1691(8) 0.4989(7) 0.7503(4) 0.039(3) Uani 1 1 d D U . . .
C71 C 1.0709(8) 0.5053(8) 0.7534(5) 0.046(3) Uani 1 1 d D U . . .
C72 C 1.0199(8) 0.4761(7) 0.7234(5) 0.044(4) Uani 1 1 d D U . . .
H72 H 1.043353 0.455409 0.701665 0.053 Uiso 1 1 calc R U . . .
C73 C 0.9300(8) 0.4787(8) 0.7270(5) 0.053(4) Uani 1 1 d D U . . .
C74 C 0.8729(8) 0.4476(7) 0.6973(5) 0.047(4) Uani 1 1 d D U . . .
H74 H 0.895523 0.420464 0.678390 0.056 Uiso 1 1 calc R U . . .
C75 C 0.7890(9) 0.4566(9) 0.6962(6) 0.063(5) Uani 1 1 d D U . . .
H75 H 0.754042 0.442660 0.673938 0.075 Uiso 1 1 calc R U . . .
O9 O 0.1871(7) 0.2311(6) 0.6143(3) 0.051(3) Uani 1 1 d D U . . .
O10 O 0.2894(7) 0.2440(6) 0.5690(4) 0.055(3) Uani 1 1 d D U . . .
C77 C 0.2091(9) 0.2407(9) 0.5785(5) 0.054(4) Uani 1 1 d D U . . .
C78 C 0.1405(8) 0.2449(7) 0.5435(4) 0.043(3) Uani 1 1 d D U . . .
C79 C -0.1609(10) 0.2485(10) 0.4982(5) 0.062(5) Uani 1 1 d D U . . .
H79 H -0.218095 0.248175 0.504641 0.074 Uiso 1 1 calc R U . . .
C80 C -0.0991(9) 0.2522(9) 0.5284(5) 0.055(4) Uani 1 1 d D U . . .
H80 H -0.114706 0.256162 0.555248 0.066 Uiso 1 1 calc R U . . .
C81 C -0.0093(9) 0.2504(8) 0.5207(5) 0.045(3) Uani 1 1 d D U . . .
C82 C 0.0545(8) 0.2510(8) 0.5526(5) 0.046(4) Uani 1 1 d D U . . .
H82 H 0.040080 0.255456 0.579594 0.055 Uiso 1 1 calc R U . . .
O11 O 0.1058(8) 0.3125(6) 0.6670(4) 0.058(3) Uani 1 1 d G . . . .
H11A H 0.120032 0.314811 0.642379 0.087 Uiso 1 1 d G U . . .
H11B H 0.051453 0.309603 0.664990 0.087 Uiso 1 1 d G U . . .
O12 O 0.1661(7) 0.6832(7) 0.8369(4) 0.061(3) Uani 1 1 d G . . . .
H12B H 0.167697 0.695302 0.861767 0.092 Uiso 1 1 d G U . . .
H12C H 0.218405 0.681578 0.831261 0.092 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.060(9) . ?
Co1 O2 2.100(7) . ?
Co1 O8 2.108(9) 1_455 ?
Co1 N7 2.111(12) . ?
Co1 N1 2.114(12) . ?
Co1 O1 2.152(8) . ?
Co1 Co2 2.989(3) . ?
Co2 N15 2.085(12) . ?
Co2 O1 2.086(9) . ?
Co2 O7 2.104(9) 1_455 ?
Co2 O4 2.106(8) . ?
Co2 N9 2.107(11) . ?
Co2 O3 2.199(9) . ?
Co3 O5 2.071(8) . ?
Co3 N3 2.074(11) . ?
Co3 O1 2.108(7) . ?
Co3 N5 2.113(12) . ?
Co3 O2 2.138(9) . ?
Co3 O4 2.183(10) . ?
Co3 Co4 2.950(3) . ?
Co4 N11 2.028(12) . ?
Co4 O6 2.059(8) . ?
Co4 O3 2.094(7) . ?
Co4 N13 2.126(12) . ?
Co4 O2 2.134(9) . ?
Co4 O4 2.195(10) . ?
N1 C7 1.293(15) . ?
N1 C1 1.396(15) . ?
C1 C6 1.365(17) . ?
C1 C2 1.417(18) . ?
C2 C3 1.470(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.335(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(16) . ?
C5 H5 0.9300 . ?
C6 N2 1.361(16) . ?
N2 C7 1.382(14) . ?
N2 H2A 0.8600 . ?
C7 C8 1.533(15) . ?
C8 O1 1.424(13) . ?
C8 C9 1.570(16) . ?
C8 H8 0.9800 . ?
C9 C10 1.529(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N4 1.330(15) . ?
C10 N3 1.333(15) . ?
N4 C11 1.380(16) . ?
N4 H4A 0.8600 . ?
C11 C12 1.425(18) . ?
C11 C16 1.441(17) . ?
C12 C13 1.421(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(16) . ?
C15 H15 0.9300 . ?
C16 N3 1.377(15) . ?
N5 C23 1.331(16) . ?
N5 C17 1.395(15) . ?
C17 C22 1.359(18) . ?
C17 C18 1.393(19) . ?
C18 C19 1.445(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.41(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.34(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(17) . ?
C21 H21 0.9300 . ?
C22 N6 1.369(17) . ?
N6 C23 1.348(15) . ?
N6 H6 0.8600 . ?
C23 C24 1.532(16) . ?
C24 O2 1.432(13) . ?
C24 C25 1.595(16) . ?
C24 H24 0.9800 . ?
C25 C26 1.512(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N8 1.306(16) . ?
C26 N7 1.331(16) . ?
N8 C27 1.398(18) . ?
N8 H8A 0.8600 . ?
C27 C28 1.410(19) . ?
C27 C32 1.442(18) . ?
C28 C29 1.40(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.403(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(17) . ?
C31 H31 0.9300 . ?
C32 N7 1.389(16) . ?
N9 C39 1.319(16) . ?
N9 C33 1.393(14) . ?
C33 C38 1.358(17) . ?
C33 C34 1.437(18) . ?
C34 C35 1.468(18) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.352(19) . ?
C36 H36 0.9300 . ?
C37 C38 1.414(17) . ?
C37 H37 0.9300 . ?
C38 N10 1.386(16) . ?
N10 C39 1.393(15) . ?
N10 H10 0.8600 . ?
C39 C40 1.543(16) . ?
C40 O3 1.398(14) . ?
C40 C41 1.545(16) . ?
C40 H40 0.9800 . ?
C41 C42 1.511(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 N12 1.334(16) . ?
C42 N11 1.351(15) . ?
N12 C43 1.379(16) . ?
N12 H12A 0.8600 . ?
C43 C44 1.402(19) . ?
C43 C48 1.434(18) . ?
C44 C45 1.44(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.37(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.390(19) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(17) . ?
C47 H47 0.9300 . ?
C48 N11 1.390(15) . ?
N13 C55 1.322(16) . ?
N13 C49 1.397(15) . ?
C49 C54 1.364(18) . ?
C49 C50 1.412(18) . ?
C50 C51 1.433(19) . ?
C50 H50 0.9300 . ?
C51 C52 1.35(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.34(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.437(17) . ?
C53 H53 0.9300 . ?
C54 N14 1.374(17) . ?
N14 C55 1.352(15) . ?
N14 H14A 0.8600 . ?
C55 C56 1.558(16) . ?
C56 O4 1.359(14) . ?
C56 C57 1.515(16) . ?
C56 H56 0.9800 . ?
C57 C58 1.509(16) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N16 1.318(16) . ?
C58 N15 1.347(15) . ?
N16 C59 1.380(17) . ?
N16 H16 0.8600 . ?
C59 C60 1.418(19) . ?
C59 C64 1.423(18) . ?
C60 C61 1.414(19) . ?
C60 H60 0.9300 . ?
C61 C62 1.397(18) . ?
C61 H61 0.9300 . ?
C62 C63 1.412(17) . ?
C62 H62 0.9300 . ?
C63 C64 1.381(16) . ?
C63 H63 0.9300 . ?
C64 N15 1.389(16) . ?
O5 C65 1.266(16) . ?
O6 C65 1.292(16) . ?
C65 C66 1.548(17) . ?
C66 C67 1.350(18) . ?
C66 C75 1.46(2) . ?
C67 C68 1.411(18) . ?
C67 H67 0.9300 . ?
C68 C73 1.39(2) . ?
C68 C69 1.419(18) . ?
C69 C70 1.316(17) . ?
C69 H69 0.9300 . ?
C70 C71 1.36(2) . ?
C70 H70 0.9300 . ?
O7 C76 1.219(15) . ?
O8 C76 1.306(16) . ?
C76 C71 1.550(17) . ?
C71 C72 1.371(18) . ?
C72 C73 1.418(18) . ?
C72 H72 0.9300 . ?
C73 C74 1.434(18) . ?
C74 C75 1.323(18) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
O9 C77 1.256(16) . ?
O10 C77 1.314(16) . ?
C77 C78 1.523(18) . ?
C78 C82 1.400(17) . ?
C78 C79 1.42(2) 2_556 ?
C79 C80 1.339(18) . ?
C79 H79 0.9300 . ?
C80 C81 1.442(18) . ?
C80 H80 0.9300 . ?
C81 C82 1.397(18) . ?
C81 C81 1.40(3) 2_556 ?
C82 H82 0.9300 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8501 . ?
O12 H12B 0.8502 . ?
O12 H12C 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O2 79.8(3) . . ?
O3 Co1 O8 84.6(4) . 1_455 ?
O2 Co1 O8 164.2(4) . 1_455 ?
O3 Co1 N7 99.2(4) . . ?
O2 Co1 N7 90.7(4) . . ?
O8 Co1 N7 94.4(4) 1_455 . ?
O3 Co1 N1 158.4(4) . . ?
O2 Co1 N1 110.2(4) . . ?
O8 Co1 N1 83.7(5) 1_455 . ?
N7 Co1 N1 99.7(5) . . ?
O3 Co1 O1 86.8(3) . . ?
O2 Co1 O1 75.8(3) . . ?
O8 Co1 O1 100.8(3) 1_455 . ?
N7 Co1 O1 164.1(4) . . ?
N1 Co1 O1 77.7(4) . . ?
O3 Co1 Co2 47.4(2) . . ?
O2 Co1 Co2 89.5(2) . . ?
O8 Co1 Co2 77.9(3) 1_455 . ?
N7 Co1 Co2 145.9(4) . . ?
N1 Co1 Co2 112.1(3) . . ?
O1 Co1 Co2 44.2(2) . . ?
N15 Co2 O1 102.8(4) . . ?
N15 Co2 O7 95.2(4) . 1_455 ?
O1 Co2 O7 86.2(4) . 1_455 ?
N15 Co2 O4 88.8(4) . . ?
O1 Co2 O4 80.4(3) . . ?
O7 Co2 O4 166.6(4) 1_455 . ?
N15 Co2 N9 97.1(5) . . ?
O1 Co2 N9 158.5(4) . . ?
O7 Co2 N9 83.9(4) 1_455 . ?
O4 Co2 N9 108.4(4) . . ?
N15 Co2 O3 164.3(4) . . ?
O1 Co2 O3 84.9(3) . . ?
O7 Co2 O3 99.0(3) 1_455 . ?
O4 Co2 O3 79.0(3) . . ?
N9 Co2 O3 77.8(4) . . ?
N15 Co2 Co1 148.0(4) . . ?
O1 Co2 Co1 46.0(2) . . ?
O7 Co2 Co1 78.1(3) 1_455 . ?
O4 Co2 Co1 91.8(3) . . ?
N9 Co2 Co1 112.9(3) . . ?
O3 Co2 Co1 43.6(2) . . ?
O5 Co3 N3 93.9(4) . . ?
O5 Co3 O1 166.0(4) . . ?
N3 Co3 O1 89.0(4) . . ?
O5 Co3 N5 83.6(4) . . ?
N3 Co3 N5 98.1(5) . . ?
O1 Co3 N5 109.6(4) . . ?
O5 Co3 O2 103.4(3) . . ?
N3 Co3 O2 161.5(4) . . ?
O1 Co3 O2 75.9(3) . . ?
N5 Co3 O2 77.3(4) . . ?
O5 Co3 O4 87.9(4) . . ?
N3 Co3 O4 98.1(5) . . ?
O1 Co3 O4 78.2(3) . . ?
N5 Co3 O4 162.2(4) . . ?
O2 Co3 O4 89.5(4) . . ?
O5 Co3 Co4 81.9(3) . . ?
N3 Co3 Co4 145.6(4) . . ?
O1 Co3 Co4 88.0(2) . . ?
N5 Co3 Co4 115.2(3) . . ?
O2 Co3 Co4 46.3(2) . . ?
O4 Co3 Co4 47.8(3) . . ?
N11 Co4 O6 96.8(4) . . ?
N11 Co4 O3 88.0(4) . . ?
O6 Co4 O3 165.8(4) . . ?
N11 Co4 N13 95.6(5) . . ?
O6 Co4 N13 84.9(5) . . ?
O3 Co4 N13 108.0(4) . . ?
N11 Co4 O2 100.5(5) . . ?
O6 Co4 O2 87.6(4) . . ?
O3 Co4 O2 78.3(3) . . ?
N13 Co4 O2 162.9(4) . . ?
N11 Co4 O4 162.2(4) . . ?
O6 Co4 O4 98.4(3) . . ?
O3 Co4 O4 79.4(3) . . ?
N13 Co4 O4 76.7(4) . . ?
O2 Co4 O4 89.3(4) . . ?
N11 Co4 Co3 146.2(4) . . ?
O6 Co4 Co3 78.0(3) . . ?
O3 Co4 Co3 90.5(2) . . ?
N13 Co4 Co3 116.8(3) . . ?
O2 Co4 Co3 46.4(2) . . ?
O4 Co4 Co3 47.5(3) . . ?
C7 N1 C1 105.3(11) . . ?
C7 N1 Co1 109.1(9) . . ?
C1 N1 Co1 134.4(10) . . ?
C6 C1 N1 108.9(12) . . ?
C6 C1 C2 122.8(12) . . ?
N1 C1 C2 127.9(13) . . ?
C1 C2 C3 114.2(14) . . ?
C1 C2 H2 122.9 . . ?
C3 C2 H2 122.9 . . ?
C4 C3 C2 119.2(14) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 124.0(15) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C4 C5 C6 117.7(15) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
N2 C6 C1 107.3(11) . . ?
N2 C6 C5 132.1(13) . . ?
C1 C6 C5 120.4(13) . . ?
C6 N2 C7 105.5(11) . . ?
C6 N2 H2A 127.3 . . ?
C7 N2 H2A 127.3 . . ?
N1 C7 N2 112.6(11) . . ?
N1 C7 C8 124.1(11) . . ?
N2 C7 C8 123.1(11) . . ?
O1 C8 C7 105.9(9) . . ?
O1 C8 C9 111.2(9) . . ?
C7 C8 C9 105.0(10) . . ?
O1 C8 H8 111.5 . . ?
C7 C8 H8 111.5 . . ?
C9 C8 H8 111.5 . . ?
C8 O1 Co2 117.0(7) . . ?
C8 O1 Co3 123.4(7) . . ?
Co2 O1 Co3 102.2(3) . . ?
C8 O1 Co1 114.9(6) . . ?
Co2 O1 Co1 89.7(3) . . ?
Co3 O1 Co1 103.7(3) . . ?
C10 C9 C8 108.7(12) . . ?
C10 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
N4 C10 N3 113.6(11) . . ?
N4 C10 C9 125.0(12) . . ?
N3 C10 C9 121.4(12) . . ?
C10 N4 C11 107.8(11) . . ?
C10 N4 H4A 126.1 . . ?
C11 N4 H4A 126.1 . . ?
N4 C11 C12 132.9(13) . . ?
N4 C11 C16 104.7(11) . . ?
C12 C11 C16 122.4(12) . . ?
C13 C12 C11 114.0(14) . . ?
C13 C12 H12 123.0 . . ?
C11 C12 H12 123.0 . . ?
C14 C13 C12 121.5(15) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 125.0(14) . . ?
C15 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C14 C15 C16 115.3(14) . . ?
C14 C15 H15 122.4 . . ?
C16 C15 H15 122.4 . . ?
N3 C16 C15 130.1(13) . . ?
N3 C16 C11 108.4(11) . . ?
C15 C16 C11 121.3(13) . . ?
C10 N3 C16 105.3(11) . . ?
C10 N3 Co3 117.5(8) . . ?
C16 N3 Co3 135.1(9) . . ?
C23 N5 C17 104.4(11) . . ?
C23 N5 Co3 112.8(8) . . ?
C17 N5 Co3 140.8(10) . . ?
C22 C17 C18 123.0(13) . . ?
C22 C17 N5 109.9(12) . . ?
C18 C17 N5 126.1(14) . . ?
C17 C18 C19 113.3(15) . . ?
C17 C18 H18 123.3 . . ?
C19 C18 H18 123.3 . . ?
C20 C19 C18 122.6(16) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C19 121.5(15) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 116.5(16) . . ?
C20 C21 H21 121.7 . . ?
C22 C21 H21 121.7 . . ?
C17 C22 N6 106.0(12) . . ?
C17 C22 C21 122.9(14) . . ?
N6 C22 C21 131.1(15) . . ?
C23 N6 C22 107.7(12) . . ?
C23 N6 H6 126.2 . . ?
C22 N6 H6 126.2 . . ?
N5 C23 N6 111.7(12) . . ?
N5 C23 C24 121.9(11) . . ?
N6 C23 C24 126.4(13) . . ?
O2 C24 C23 106.5(10) . . ?
O2 C24 C25 113.7(10) . . ?
C23 C24 C25 103.1(10) . . ?
O2 C24 H24 111.1 . . ?
C23 C24 H24 111.1 . . ?
C25 C24 H24 111.1 . . ?
C24 O2 Co1 122.2(7) . . ?
C24 O2 Co4 120.9(7) . . ?
Co1 O2 Co4 99.6(3) . . ?
C24 O2 Co3 116.0(7) . . ?
Co1 O2 Co3 104.5(3) . . ?
Co4 O2 Co3 87.3(3) . . ?
C26 C25 C24 109.1(12) . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N8 C26 N7 114.9(12) . . ?
N8 C26 C25 120.9(13) . . ?
N7 C26 C25 124.0(13) . . ?
C26 N8 C27 107.7(12) . . ?
C26 N8 H8A 126.2 . . ?
C27 N8 H8A 126.2 . . ?
N8 C27 C28 134.6(16) . . ?
N8 C27 C32 104.2(12) . . ?
C28 C27 C32 121.0(15) . . ?
C29 C28 C27 113.5(17) . . ?
C29 C28 H28 123.2 . . ?
C27 C28 H28 123.2 . . ?
C30 C29 C28 127.7(17) . . ?
C30 C29 H29 116.1 . . ?
C28 C29 H29 116.1 . . ?
C29 C30 C31 118.2(17) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C32 C31 C30 118.2(16) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
N7 C32 C31 130.5(14) . . ?
N7 C32 C27 108.3(12) . . ?
C31 C32 C27 121.1(13) . . ?
C26 N7 C32 104.8(11) . . ?
C26 N7 Co1 115.3(9) . . ?
C32 N7 Co1 136.1(10) . . ?
C39 N9 C33 104.3(10) . . ?
C39 N9 Co2 108.9(9) . . ?
C33 N9 Co2 133.9(9) . . ?
C38 C33 N9 110.9(12) . . ?
C38 C33 C34 120.9(11) . . ?
N9 C33 C34 127.6(12) . . ?
C33 C34 C35 115.7(13) . . ?
C33 C34 H34 122.1 . . ?
C35 C34 H34 122.1 . . ?
C36 C35 C34 118.8(15) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 124.2(14) . . ?
C37 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C36 C37 C38 117.4(14) . . ?
C36 C37 H37 121.3 . . ?
C38 C37 H37 121.3 . . ?
C33 C38 N10 106.8(11) . . ?
C33 C38 C37 122.4(14) . . ?
N10 C38 C37 130.8(13) . . ?
C38 N10 C39 105.1(11) . . ?
C38 N10 H10 127.5 . . ?
C39 N10 H10 127.5 . . ?
N9 C39 N10 112.7(11) . . ?
N9 C39 C40 122.8(11) . . ?
N10 C39 C40 124.2(12) . . ?
O3 C40 C39 107.3(10) . . ?
O3 C40 C41 115.0(10) . . ?
C39 C40 C41 106.1(11) . . ?
O3 C40 H40 109.4 . . ?
C39 C40 H40 109.4 . . ?
C41 C40 H40 109.4 . . ?
C40 O3 Co1 121.6(7) . . ?
C40 O3 Co4 122.4(7) . . ?
Co1 O3 Co4 102.2(4) . . ?
C40 O3 Co2 114.3(7) . . ?
Co1 O3 Co2 89.1(3) . . ?
Co4 O3 Co2 100.9(3) . . ?
C42 C41 C40 113.6(11) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N12 C42 N11 114.2(11) . . ?
N12 C42 C41 124.3(12) . . ?
N11 C42 C41 121.1(12) . . ?
C42 N12 C43 108.1(12) . . ?
C42 N12 H12A 125.9 . . ?
C43 N12 H12A 125.9 . . ?
N12 C43 C44 132.5(14) . . ?
N12 C43 C48 104.0(11) . . ?
C44 C43 C48 122.7(14) . . ?
C43 C44 C45 113.7(16) . . ?
C43 C44 H44 123.2 . . ?
C45 C44 H44 123.2 . . ?
C46 C45 C44 121.9(17) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 121.3(17) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 119.3(16) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 N11 130.2(14) . . ?
C47 C48 C43 119.3(13) . . ?
N11 C48 C43 110.5(11) . . ?
C42 N11 C48 103.0(11) . . ?
C42 N11 Co4 120.5(9) . . ?
C48 N11 Co4 135.9(9) . . ?
C55 N13 C49 105.1(11) . . ?
C55 N13 Co4 111.1(9) . . ?
C49 N13 Co4 138.4(10) . . ?
C54 C49 N13 109.8(12) . . ?
C54 C49 C50 120.6(13) . . ?
N13 C49 C50 129.4(13) . . ?
C49 C50 C51 114.4(15) . . ?
C49 C50 H50 122.8 . . ?
C51 C50 H50 122.8 . . ?
C52 C51 C50 123.5(17) . . ?
C52 C51 H51 118.3 . . ?
C50 C51 H51 118.3 . . ?
C53 C52 C51 122.6(18) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 115.6(16) . . ?
C52 C53 H53 122.2 . . ?
C54 C53 H53 122.2 . . ?
C49 C54 N14 105.7(11) . . ?
C49 C54 C53 123.1(14) . . ?
N14 C54 C53 131.2(14) . . ?
C55 N14 C54 107.8(11) . . ?
C55 N14 H14A 126.1 . . ?
C54 N14 H14A 126.1 . . ?
N13 C55 N14 111.5(11) . . ?
N13 C55 C56 121.9(11) . . ?
N14 C55 C56 126.6(12) . . ?
O4 C56 C57 117.0(10) . . ?
O4 C56 C55 107.8(10) . . ?
C57 C56 C55 104.4(11) . . ?
O4 C56 H56 109.1 . . ?
C57 C56 H56 109.1 . . ?
C55 C56 H56 109.1 . . ?
C56 O4 Co2 122.3(8) . . ?
C56 O4 Co3 125.6(8) . . ?
Co2 O4 Co3 99.1(4) . . ?
C56 O4 Co4 116.2(8) . . ?
Co2 O4 Co4 100.6(4) . . ?
Co3 O4 Co4 84.7(3) . . ?
C58 C57 C56 112.8(12) . . ?
C58 C57 H57A 109.0 . . ?
C56 C57 H57A 109.0 . . ?
C58 C57 H57B 109.0 . . ?
C56 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
N16 C58 N15 112.7(12) . . ?
N16 C58 C57 123.5(12) . . ?
N15 C58 C57 123.3(12) . . ?
C58 N16 C59 108.1(12) . . ?
C58 N16 H16 126.0 . . ?
C59 N16 H16 126.0 . . ?
N16 C59 C60 131.4(14) . . ?
N16 C59 C64 105.9(12) . . ?
C60 C59 C64 122.5(13) . . ?
C61 C60 C59 115.1(15) . . ?
C61 C60 H60 122.4 . . ?
C59 C60 H60 122.4 . . ?
C62 C61 C60 123.1(16) . . ?
C62 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C61 C62 C63 118.9(14) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C64 C63 C62 120.2(13) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 N15 133.2(13) . . ?
C63 C64 C59 119.2(13) . . ?
N15 C64 C59 107.5(11) . . ?
C58 N15 C64 105.7(11) . . ?
C58 N15 Co2 117.2(8) . . ?
C64 N15 Co2 136.2(9) . . ?
C65 O5 Co3 118.5(9) . . ?
C65 O6 Co4 122.9(9) . . ?
O5 C65 O6 131.1(12) . . ?
O5 C65 C66 117.0(12) . . ?
O6 C65 C66 111.8(12) . . ?
C67 C66 C75 119.2(13) . . ?
C67 C66 C65 118.5(13) . . ?
C75 C66 C65 122.2(12) . . ?
C66 C67 C68 121.6(15) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C73 C68 C67 119.1(13) . . ?
C73 C68 C69 116.0(13) . . ?
C67 C68 C69 124.9(15) . . ?
C70 C69 C68 123.0(15) . . ?
C70 C69 H69 118.5 . . ?
C68 C69 H69 118.5 . . ?
C69 C70 C71 119.7(14) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C76 O7 Co2 123.6(9) . 1_655 ?
C76 O8 Co1 120.3(8) . 1_655 ?
O7 C76 O8 127.9(12) . . ?
O7 C76 C71 118.4(12) . . ?
O8 C76 C71 113.7(11) . . ?
C70 C71 C72 122.3(13) . . ?
C70 C71 C76 120.8(12) . . ?
C72 C71 C76 116.5(13) . . ?
C71 C72 C73 117.3(14) . . ?
C71 C72 H72 121.4 . . ?
C73 C72 H72 121.4 . . ?
C68 C73 C72 121.2(14) . . ?
C68 C73 C74 118.5(13) . . ?
C72 C73 C74 120.2(14) . . ?
C75 C74 C73 121.7(14) . . ?
C75 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
C74 C75 C66 118.8(14) . . ?
C74 C75 H75 120.6 . . ?
C66 C75 H75 120.6 . . ?
O9 C77 O10 123.4(14) . . ?
O9 C77 C78 119.4(13) . . ?
O10 C77 C78 117.1(13) . . ?
C82 C78 C79 118.4(13) . 2_556 ?
C82 C78 C77 118.9(13) . . ?
C79 C78 C77 122.4(12) 2_556 . ?
C80 C79 C78 121.0(15) . 2_556 ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 2_556 . ?
C79 C80 C81 122.3(15) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C82 C81 C81 122.7(16) . 2_556 ?
C82 C81 C80 121.8(13) . . ?
C81 C81 C80 115.5(16) 2_556 . ?
C81 C82 C78 119.3(14) . . ?
C81 C82 H82 120.4 . . ?
C78 C82 H82 120.4 . . ?
H11A O11 H11B 104.5 . . ?
H12B O12 H12C 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O12 0.86 2.02 2.817(19) 153.6 .
N4 H4A O9 0.86 2.04 2.854(16) 156.5 4_556
N10 H10 O11 0.86 1.97 2.782(17) 157.7 .
N12 H12A O10 0.86 1.96 2.797(16) 164.6 .

_refine_diff_density_max         1.720
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.140

# start Validation Reply Form
_vrf_PLAT213_exp_411_sq          
; 
PROBLEM: Atom O2              has ADP max/min Ratio .....        3.2 oblate 
RESPONSE: The crystal was only weakly diffracting, leading to the data being 
weak. A general RIGU as well as SAME restraints were used to permit anisotropic
 refinement. Some outliers remain but we have chosen not to impose further
 restraints in most cases.
;
_vrf_PLAT420_exp_411_sq          
; 
PROBLEM: D-H Without Acceptor       N6       --H6       .     Please Check 
RESPONSE: A substantial amount of diffuse electronic density was treated using
 SQUEEZE. There may be a H-bond to some of the unresolved solvent. 
;

# end Validation Reply Form



####################################################################### 
# 
# 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_tetr_sq
_database_code_depnum_ccdc_archive 'CCDC 1983936'
loop_
_audit_author_name
_audit_author_address
'Nina Lock'
;Aarhus University
Denmark
;
_audit_update_record             
;
2020-02-13 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H56 Co4 N16 O8, C8 H4 O4, 2( H2 O), [+ 8 (C3 H7 N O), 6 (H2 O)]'
_chemical_formula_sum            'C80 H64 Co4 N16 O14'
_chemical_formula_weight         1709.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_H-M_alt        'P 42 21 2'
_space_group_name_Hall           'P 4n 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   19.5696(2)
_cell_length_b                   19.5696(2)
_cell_length_c                   26.6481(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10205.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(11)
_cell_measurement_reflns_used    51054
_cell_measurement_theta_min      2.4680
_cell_measurement_theta_max      25.4690

_exptl_crystal_description       cube
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   0.67060
_exptl_transmission_factor_max   1.00000
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_reflns_number            215057
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9018
_reflns_number_gt                8254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Weak diffraction of the crystal limited the data quality and resolution of the structure. 
 Numerous crystals were tested with similar outcomes. 
 
 A possible twinning was considered but no suitable twin law could be found.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+10.1580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9018
_refine_ls_number_parameters     540
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50378(4) 0.92071(3) 0.26311(2) 0.03227(17) Uani 1 1 d . . . . .
Co2 Co 0.47780(3) 1.07617(3) 0.67379(3) 0.03027(17) Uani 1 1 d . . . . .
O1 O 0.51825(16) 0.93111(15) 0.18435(12) 0.0300(7) Uani 1 1 d . . . . .
O2 O 0.49516(18) 1.07080(16) 0.75222(12) 0.0325(7) Uani 1 1 d . . . . .
O41 O 0.5050(2) 0.94255(16) 0.33923(12) 0.0411(8) Uani 1 1 d . . . . .
O42 O 0.48687(17) 1.05699(17) 0.59765(12) 0.0335(8) Uani 1 1 d . . . . .
N1 N 0.5606(2) 0.83132(19) 0.26365(17) 0.0349(10) Uani 1 1 d . . . . .
N2 N 0.5918(2) 0.7310(2) 0.23186(19) 0.0395(11) Uani 1 1 d . . . . .
H2 H 0.604651 0.700431 0.209574 0.047 Uiso 1 1 calc R U . . .
N3 N 0.4041(2) 0.8683(2) 0.16006(15) 0.0301(10) Uani 1 1 d . . . . .
N4 N 0.4521(2) 0.7715(2) 0.13482(16) 0.0374(11) Uani 1 1 d . . . . .
H4N H 0.484390 0.742354 0.126340 0.045 Uiso 1 1 calc R U . . .
N5 N 0.5076(2) 1.17886(19) 0.67411(17) 0.0331(9) Uani 1 1 d . . . . .
N6 N 0.5121(2) 1.2841(2) 0.70760(19) 0.0427(12) Uani 1 1 d . . . . .
H6 H 0.514962 1.316603 0.730331 0.051 Uiso 1 1 calc R U . . .
N7 N 0.3655(2) 1.0925(2) 0.77507(15) 0.0331(10) Uani 1 1 d . . . . .
N8 N 0.3791(2) 1.2014(2) 0.79726(18) 0.0418(11) Uani 1 1 d . . . . .
H8N H 0.399973 1.239753 0.805016 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5614(3) 0.7821(3) 0.3025(2) 0.0394(13) Uani 1 1 d . . . . .
C2 C 0.5427(3) 0.7870(3) 0.3519(2) 0.0492(15) Uani 1 1 d . . . . .
H2A H 0.527736 0.829266 0.365635 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5461(3) 0.7300(3) 0.3808(3) 0.0501(16) Uani 1 1 d . . . . .
H3 H 0.534822 0.732512 0.415383 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5663(4) 0.6672(3) 0.3598(3) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.567847 0.628151 0.380982 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5837(3) 0.6597(3) 0.3108(2) 0.0520(16) Uani 1 1 d . . . . .
H5 H 0.597118 0.616980 0.297027 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5806(3) 0.7193(3) 0.2818(2) 0.0401(13) Uani 1 1 d . . . . .
C7 C 0.5796(3) 0.7980(3) 0.2228(2) 0.0368(12) Uani 1 1 d . . . . .
C8 C 0.5872(3) 0.8277(3) 0.1718(2) 0.0378(12) Uani 1 1 d . . . . .
H8A H 0.593074 0.789604 0.147715 0.045 Uiso 1 1 calc R U . . .
H8AB H 0.629815 0.854941 0.171169 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5287(3) 0.8731(2) 0.15289(18) 0.0336(11) Uani 1 1 d . . . . .
H9 H 0.541243 0.890047 0.118687 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4613(3) 0.8379(3) 0.14913(19) 0.0338(12) Uani 1 1 d . . . . .
C11 C 0.3523(3) 0.8194(3) 0.1523(2) 0.0378(13) Uani 1 1 d . . . . .
C12 C 0.2817(3) 0.8226(3) 0.1597(2) 0.0467(15) Uani 1 1 d . . . . .
H12 H 0.260113 0.863409 0.170900 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2447(4) 0.7645(4) 0.1502(3) 0.0632(19) Uani 1 1 d . . . . .
H13 H 0.196594 0.764872 0.154780 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2771(3) 0.7042(3) 0.1338(3) 0.0578(17) Uani 1 1 d . . . . .
H14 H 0.249581 0.665001 0.127994 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3450(3) 0.6990(3) 0.1258(2) 0.0510(16) Uani 1 1 d . . . . .
H15 H 0.365574 0.658080 0.113983 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3835(3) 0.7586(3) 0.1361(2) 0.0403(13) Uani 1 1 d . . . . .
C17 C 0.5005(3) 1.2277(3) 0.6359(2) 0.0432(13) Uani 1 1 d . . . . .
C18 C 0.4895(3) 1.2189(3) 0.5850(2) 0.0515(15) Uani 1 1 d . . . . .
H18 H 0.484849 1.174718 0.570654 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4856(4) 1.2768(3) 0.5560(3) 0.0622(19) Uani 1 1 d . . . . .
H19 H 0.478848 1.272532 0.520831 0.075 Uiso 1 1 calc R U . . .
C20 C 0.4915(4) 1.3445(4) 0.5780(3) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.490699 1.383513 0.556763 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4979(3) 1.3529(3) 0.6274(3) 0.0612(19) Uani 1 1 d . . . . .
H21 H 0.498595 1.397070 0.642219 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5038(3) 1.2929(3) 0.6566(2) 0.0442(14) Uani 1 1 d . . . . .
C23 C 0.5152(2) 1.2147(3) 0.7161(2) 0.0387(13) Uani 1 1 d . . . . .
C24 C 0.5294(3) 1.1882(3) 0.7672(2) 0.0372(12) Uani 1 1 d . . . . .
H24A H 0.523376 1.225916 0.791571 0.045 Uiso 1 1 calc R U . . .
H24B H 0.577717 1.173491 0.768775 0.045 Uiso 1 1 calc R U . . .
C25 C 0.4843(2) 1.1287(3) 0.78307(18) 0.0343(12) Uani 1 1 d . . . . .
H25 H 0.498752 1.115624 0.817761 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4086(2) 1.1420(3) 0.7851(2) 0.0342(12) Uani 1 1 d . . . . .
C27 C 0.3015(3) 1.1216(3) 0.7806(2) 0.0361(12) Uani 1 1 d . . . . .
C28 C 0.2356(3) 1.0979(3) 0.7740(2) 0.0441(15) Uani 1 1 d . . . . .
H28 H 0.228265 1.052109 0.763311 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1805(3) 1.1399(3) 0.7827(3) 0.0493(16) Uani 1 1 d . . . . .
H29 H 0.135509 1.123038 0.777394 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1896(3) 1.2068(3) 0.7991(3) 0.0575(18) Uani 1 1 d . . . . .
H30 H 0.150577 1.233876 0.806301 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2547(3) 1.2353(3) 0.8054(2) 0.0471(15) Uani 1 1 d . . . . .
H31 H 0.261378 1.281336 0.815742 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3098(3) 1.1907(3) 0.7953(2) 0.0399(13) Uani 1 1 d . . . . .
C41 C 0.500000 1.000000 0.3606(3) 0.0400(18) Uani 1 2 d S T P A .
C42 C 0.500000 1.000000 0.4165(3) 0.0382(17) Uani 1 2 d DS T P . .
C43 C 0.5373(6) 0.9516(6) 0.4433(4) 0.043(3) Uani 0.5 1 d D . P A 1
H43 H 0.562942 0.918005 0.425778 0.052 Uiso 0.5 1 calc R U P A 1
C44 C 0.5372(5) 0.9520(5) 0.4956(4) 0.039(3) Uani 0.5 1 d D . P A 1
H44 H 0.562902 0.919086 0.513845 0.047 Uiso 0.5 1 calc R U P A 1
C45 C 0.500000 1.000000 0.5202(2) 0.0309(15) Uani 1 2 d DS T P . .
C43' C 0.4722(6) 0.9452(5) 0.4411(4) 0.045(3) Uani 0.5 1 d D . P A 2
H43' H 0.453410 0.907981 0.422844 0.055 Uiso 0.5 1 calc R U P A 2
C44' C 0.4720(5) 0.9453(5) 0.4930(4) 0.033(2) Uani 0.5 1 d D . P A 2
H44' H 0.452615 0.907736 0.510470 0.040 Uiso 0.5 1 calc R U P A 2
C46 C 0.500000 1.000000 0.5764(3) 0.0328(15) Uani 1 2 d S T P A .
O51 O 0.63001(18) 0.63279(17) 0.16314(15) 0.0405(9) Uani 1 1 d . . . . .
O52 O 0.6791(2) 0.5439(2) 0.2006(2) 0.0648(14) Uani 1 1 d . . . . .
C51 C 0.6285(3) 0.5739(3) 0.1811(2) 0.0424(13) Uani 1 1 d . . . . .
C52 C 0.5616(3) 0.5357(2) 0.1812(2) 0.0375(13) Uani 1 1 d . . . . .
C53 C 0.5616(3) 0.4648(3) 0.1824(2) 0.0420(14) Uani 1 1 d . . . . .
H53 H 0.603716 0.440729 0.183720 0.050 Uiso 1 1 calc R U . . .
C54 C 0.4990(3) 0.5710(3) 0.1818(2) 0.0430(12) Uani 1 1 d . . . . .
H54 H 0.498580 0.619569 0.181722 0.052 Uiso 1 1 calc R U . . .
O61 O 0.5481(3) 0.6876(2) 0.08912(18) 0.0588(12) Uani 1 1 d D . . . .
H1W H 0.539(4) 0.678(4) 0.0598(14) 0.088 Uiso 1 1 d D U . . .
H2W H 0.584(3) 0.666(4) 0.098(3) 0.088 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.072(4) . ?
Co1 O41 2.073(3) . ?
Co1 O2 2.083(3) 3_654 ?
Co1 O2 2.125(4) 4_464 ?
Co1 O1 2.127(3) . ?
Co1 N7 2.195(4) 3_654 ?
Co2 O42 2.071(3) . ?
Co2 O1 2.081(3) 4_465 ?
Co2 N5 2.092(4) . ?
Co2 O2 2.120(3) . ?
Co2 O1 2.131(3) 3_655 ?
Co2 N3 2.207(4) 4_465 ?
O1 C9 1.425(5) . ?
O2 C25 1.416(6) . ?
O41 C41 1.264(4) . ?
O42 C46 1.277(5) . ?
N1 C7 1.323(7) . ?
N1 C1 1.413(7) . ?
N2 C7 1.354(6) . ?
N2 C6 1.369(8) . ?
N3 C10 1.301(7) . ?
N3 C11 1.409(7) . ?
N4 C16 1.366(7) . ?
N4 C10 1.367(7) . ?
N5 C23 1.330(7) . ?
N5 C17 1.403(7) . ?
N6 C23 1.379(7) . ?
N6 C22 1.381(8) . ?
N7 C26 1.312(7) . ?
N7 C27 1.384(7) . ?
N8 C26 1.338(7) . ?
N8 C32 1.373(7) . ?
C1 C2 1.371(8) . ?
C1 C6 1.398(8) . ?
C2 C3 1.357(8) . ?
C3 C4 1.406(9) . ?
C4 C5 1.359(10) . ?
C5 C6 1.399(8) . ?
C7 C8 1.485(7) . ?
C8 C9 1.535(7) . ?
C9 C10 1.492(7) . ?
C11 C12 1.398(8) . ?
C11 C16 1.405(8) . ?
C12 C13 1.372(9) . ?
C13 C14 1.409(10) . ?
C14 C15 1.349(9) . ?
C15 C16 1.417(8) . ?
C17 C18 1.385(8) . ?
C17 C22 1.391(8) . ?
C18 C19 1.373(9) . ?
C19 C20 1.454(10) . ?
C20 C21 1.332(10) . ?
C21 C22 1.415(9) . ?
C23 C24 1.482(8) . ?
C24 C25 1.521(8) . ?
C25 C26 1.505(7) . ?
C27 C28 1.383(7) . ?
C27 C32 1.418(8) . ?
C28 C29 1.377(8) . ?
C29 C30 1.392(9) . ?
C30 C31 1.402(8) . ?
C31 C32 1.412(8) . ?
C41 C42 1.491(10) . ?
C42 C43' 1.368(11) . ?
C42 C43' 1.368(11) 2_675 ?
C42 C43 1.392(11) 2_675 ?
C42 C43 1.392(11) . ?
C43 C44 1.395(14) . ?
C44 C45 1.357(11) . ?
C45 C44' 1.404(10) 2_675 ?
C45 C44' 1.405(10) . ?
C45 C46 1.497(10) . ?
C43' C44' 1.383(14) . ?
O51 C51 1.248(6) . ?
O52 C51 1.263(7) . ?
C51 C52 1.507(8) . ?
C52 C53 1.388(7) . ?
C52 C54 1.406(8) . ?
C53 C54 1.378(8) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 O41 99.26(16) . . ?
N1 Co1 O2 165.29(16) . 3_654 ?
O41 Co1 O2 90.03(14) . 3_654 ?
N1 Co1 O2 108.91(15) . 4_464 ?
O41 Co1 O2 88.09(13) . 4_464 ?
O2 Co1 O2 82.61(13) 3_654 4_464 ?
N1 Co1 O1 90.93(15) . . ?
O41 Co1 O1 160.72(13) . . ?
O2 Co1 O1 83.62(12) 3_654 . ?
O2 Co1 O1 73.07(12) 4_464 . ?
N1 Co1 N7 92.51(17) . 3_654 ?
O41 Co1 N7 88.25(15) . 3_654 ?
O2 Co1 N7 76.29(14) 3_654 3_654 ?
O2 Co1 N7 158.58(15) 4_464 3_654 ?
O1 Co1 N7 107.74(14) . 3_654 ?
O42 Co2 O1 90.54(13) . 4_465 ?
O42 Co2 N5 98.87(16) . . ?
O1 Co2 N5 167.10(15) 4_465 . ?
O42 Co2 O2 160.58(13) . . ?
O1 Co2 O2 83.85(12) 4_465 . ?
N5 Co2 O2 89.94(15) . . ?
O42 Co2 O1 87.79(13) . 3_655 ?
O1 Co2 O1 82.94(12) 4_465 3_655 ?
N5 Co2 O1 106.09(14) . 3_655 ?
O2 Co2 O1 73.10(13) . 3_655 ?
O42 Co2 N3 87.28(14) . 4_465 ?
O1 Co2 N3 75.61(14) 4_465 4_465 ?
N5 Co2 N3 95.92(16) . 4_465 ?
O2 Co2 N3 109.12(14) . 4_465 ?
O1 Co2 N3 157.93(14) 3_655 4_465 ?
C9 O1 Co2 113.4(3) . 3_654 ?
C9 O1 Co1 121.6(3) . . ?
Co2 O1 Co1 93.29(12) 3_654 . ?
C9 O1 Co2 120.8(3) . 4_464 ?
Co2 O1 Co2 95.00(12) 3_654 4_464 ?
Co1 O1 Co2 106.33(13) . 4_464 ?
C25 O2 Co1 112.0(3) . 4_465 ?
C25 O2 Co2 120.6(3) . . ?
Co1 O2 Co2 93.44(13) 4_465 . ?
C25 O2 Co1 122.1(3) . 3_655 ?
Co1 O2 Co1 95.19(13) 4_465 3_655 ?
Co2 O2 Co1 106.82(14) . 3_655 ?
C41 O41 Co1 128.5(4) . . ?
C46 O42 Co2 127.6(4) . . ?
C7 N1 C1 105.3(4) . . ?
C7 N1 Co1 124.2(4) . . ?
C1 N1 Co1 125.9(4) . . ?
C7 N2 C6 107.9(5) . . ?
C10 N3 C11 106.0(4) . . ?
C10 N3 Co2 109.3(3) . 3_654 ?
C11 N3 Co2 144.0(4) . 3_654 ?
C16 N4 C10 107.3(4) . . ?
C23 N5 C17 105.3(4) . . ?
C23 N5 Co2 122.7(4) . . ?
C17 N5 Co2 128.6(4) . . ?
C23 N6 C22 106.8(5) . . ?
C26 N7 C27 104.9(4) . . ?
C26 N7 Co1 110.3(3) . 4_465 ?
C27 N7 Co1 144.5(4) . 4_465 ?
C26 N8 C32 106.6(5) . . ?
C2 C1 C6 120.8(5) . . ?
C2 C1 N1 130.8(5) . . ?
C6 C1 N1 108.3(5) . . ?
C3 C2 C1 118.3(6) . . ?
C2 C3 C4 120.5(6) . . ?
C5 C4 C3 123.1(6) . . ?
C4 C5 C6 115.4(6) . . ?
N2 C6 C1 106.2(5) . . ?
N2 C6 C5 131.9(5) . . ?
C1 C6 C5 121.9(6) . . ?
N1 C7 N2 112.3(5) . . ?
N1 C7 C8 126.1(4) . . ?
N2 C7 C8 121.6(5) . . ?
C7 C8 C9 116.9(5) . . ?
O1 C9 C10 106.3(4) . . ?
O1 C9 C8 112.1(4) . . ?
C10 C9 C8 114.4(4) . . ?
N3 C10 N4 112.6(5) . . ?
N3 C10 C9 122.3(4) . . ?
N4 C10 C9 125.1(5) . . ?
C12 C11 C16 120.8(5) . . ?
C12 C11 N3 131.3(5) . . ?
C16 C11 N3 107.9(5) . . ?
C13 C12 C11 117.2(6) . . ?
C12 C13 C14 121.0(6) . . ?
C15 C14 C13 123.7(6) . . ?
C14 C15 C16 115.5(6) . . ?
N4 C16 C11 106.2(5) . . ?
N4 C16 C15 132.0(6) . . ?
C11 C16 C15 121.7(6) . . ?
C18 C17 C22 120.5(6) . . ?
C18 C17 N5 130.0(5) . . ?
C22 C17 N5 109.5(5) . . ?
C19 C18 C17 117.3(6) . . ?
C18 C19 C20 121.4(7) . . ?
C21 C20 C19 121.2(6) . . ?
C20 C21 C22 116.6(6) . . ?
N6 C22 C17 106.4(5) . . ?
N6 C22 C21 130.9(6) . . ?
C17 C22 C21 122.8(6) . . ?
N5 C23 N6 112.1(5) . . ?
N5 C23 C24 127.6(5) . . ?
N6 C23 C24 120.3(5) . . ?
C23 C24 C25 114.5(4) . . ?
O2 C25 C26 107.8(4) . . ?
O2 C25 C24 111.4(4) . . ?
C26 C25 C24 116.7(5) . . ?
N7 C26 N8 114.4(4) . . ?
N7 C26 C25 119.9(5) . . ?
N8 C26 C25 125.7(5) . . ?
C28 C27 N7 133.8(5) . . ?
C28 C27 C32 117.5(5) . . ?
N7 C27 C32 108.6(5) . . ?
C29 C28 C27 120.6(6) . . ?
C28 C29 C30 120.9(5) . . ?
C29 C30 C31 122.0(5) . . ?
C30 C31 C32 115.1(5) . . ?
N8 C32 C31 130.7(5) . . ?
N8 C32 C27 105.5(5) . . ?
C31 C32 C27 123.8(5) . . ?
O41 C41 O41 126.5(6) 2_675 . ?
O41 C41 C42 116.7(3) 2_675 . ?
O41 C41 C42 116.7(3) . . ?
C43 C42 C43 118.3(10) 2_675 . ?
C43' C42 C41 118.6(5) . . ?
C43' C42 C41 118.6(5) 2_675 . ?
C43 C42 C41 120.8(5) 2_675 . ?
C43 C42 C41 120.8(5) . . ?
C42 C43 C44 120.6(10) . . ?
C45 C44 C43 119.1(9) . . ?
C44 C45 C44 122.3(10) . 2_675 ?
C44 C45 C44' 93.9(7) . 2_675 ?
C44 C45 C44' 55.4(6) 2_675 2_675 ?
C44' C45 C44' 117.8(9) 2_675 . ?
C44 C45 C46 118.8(5) . . ?
C44 C45 C46 118.8(5) 2_675 . ?
C44' C45 C46 121.1(5) 2_675 . ?
C44' C45 C46 121.1(5) . . ?
C42 C43' C44' 118.6(9) . . ?
C43' C44' C45 121.1(9) . . ?
O42 C46 O42 127.3(7) 2_675 . ?
O42 C46 C45 116.3(3) 2_675 . ?
O42 C46 C45 116.3(3) . . ?
O51 C51 O52 124.6(5) . . ?
O51 C51 C52 118.7(5) . . ?
O52 C51 C52 116.7(5) . . ?
C53 C52 C54 119.4(5) . . ?
C53 C52 C51 119.8(5) . . ?
C54 C52 C51 120.8(4) . . ?
C54 C53 C52 120.5(5) 2_665 . ?
C53 C54 C52 120.0(5) 2_665 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O51 0.88 1.88 2.758(6) 177.9 .
N4 H4N O61 0.88 1.92 2.776(6) 163.7 .
N6 H6 O52 0.88 2.17 2.775(7) 125.3 8_676
N8 H8N O52 0.88 1.94 2.783(6) 161.0 8_676
O61 H2W O51 0.85(3) 2.07(5) 2.759(6) 138(7) .

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.053

# start Validation Reply Form

_vrf_PLAT420_tetr_sq             
;
PROBLEM: D-H Without Acceptor       O61      --H1W      .     Please Check
RESPONSE: A substantial amount of diffuse electronic density was treated using
 SQUEEZE. There may be a H-bond to some of the unresolved solvent. 
;

# end Validation Reply Form




