# Electronic Supplementary Material (ESI) 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_13dime
_database_code_depnum_ccdc_archive 'CCDC 2298395'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H11 N3'
_chemical_formula_weight         173.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   7.4806(7)
_cell_length_b                   8.2712(10)
_cell_length_c                   14.3479(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.512(6)
_cell_angle_gamma                90.00
_cell_volume                     882.03(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14034
_diffrn_reflns_av_R_equivalents  0.1436
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.95
_diffrn_reflns_theta_max         66.91
_reflns_number_total             1561
_reflns_number_gt                1135
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.8427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1561
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5958(5) 0.8253(4) 0.5766(2) 0.0350(8) Uani 1 1 d . . .
N2 N 0.5918(4) 0.8694(4) 0.4163(2) 0.0350(8) Uani 1 1 d . . .
N3 N 0.6339(5) 0.8316(4) 0.2552(2) 0.0386(9) Uani 1 1 d . . .
C1 C 0.6254(5) 0.7768(5) 0.4921(3) 0.0315(9) Uani 1 1 d . . .
C2 C 0.7014(5) 0.6185(4) 0.4699(3) 0.0304(9) Uani 1 1 d . . .
C3 C 0.7526(5) 0.4828(5) 0.5234(3) 0.0328(9) Uani 1 1 d . . .
H4 H 0.7440 0.4818 0.5889 0.039 Uiso 1 1 calc R . .
C4 C 0.8172(5) 0.3481(5) 0.4792(3) 0.0334(9) Uani 1 1 d . . .
C5 C 0.8313(5) 0.3516(5) 0.3826(3) 0.0347(9) Uani 1 1 d . . .
C10 C 0.9012(6) 0.2061(5) 0.3346(3) 0.0428(11) Uani 1 1 d . . .
H9 H 1.0242 0.1823 0.3622 0.064 Uiso 1 1 calc R . .
H11 H 0.9009 0.2287 0.2675 0.064 Uiso 1 1 calc R . .
H10 H 0.8238 0.1127 0.3428 0.064 Uiso 1 1 calc R . .
C7 C 0.7132(5) 0.6209(5) 0.3745(3) 0.0307(9) Uani 1 1 d . . .
C8 C 0.6440(5) 0.7823(5) 0.3406(3) 0.0328(9) Uani 1 1 d . . .
C6 C 0.7797(5) 0.4893(5) 0.3299(3) 0.0347(9) Uani 1 1 d . . .
H5 H 0.7900 0.4926 0.2646 0.042 Uiso 1 1 calc R . .
C9 C 0.8667(5) 0.1974(5) 0.5356(3) 0.0387(10) Uani 1 1 d . . .
H8 H 0.7876 0.1084 0.5120 0.058 Uiso 1 1 calc R . .
H6 H 0.8527 0.2172 0.6017 0.058 Uiso 1 1 calc R . .
H7 H 0.9920 0.1686 0.5296 0.058 Uiso 1 1 calc R . .
H1 H 0.619(6) 0.759(6) 0.634(3) 0.060(14) Uiso 1 1 d . . .
H2 H 0.531(6) 0.924(6) 0.584(3) 0.044(12) Uiso 1 1 d . . .
H3 H 0.589(5) 0.935(5) 0.252(3) 0.042(12) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.320(5) . ?
N1 H1 0.99(5) . ?
N1 H2 0.96(5) . ?
N2 C1 1.330(5) . ?
N2 C8 1.396(5) . ?
N3 C8 1.286(5) . ?
N3 H3 0.91(4) . ?
C1 C2 1.477(5) . ?
C2 C7 1.381(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.395(5) . ?
C3 H4 0.9500 . ?
C4 C5 1.403(5) . ?
C4 C9 1.509(5) . ?
C5 C6 1.397(5) . ?
C5 C10 1.509(5) . ?
C10 H9 0.9800 . ?
C10 H11 0.9800 . ?
C10 H10 0.9800 . ?
C7 C6 1.383(5) . ?
C7 C8 1.493(5) . ?
C6 H5 0.9500 . ?
C9 H8 0.9800 . ?
C9 H6 0.9800 . ?
C9 H7 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 125(3) . . ?
C1 N1 H2 120(2) . . ?
H1 N1 H2 115(4) . . ?
C1 N2 C8 107.2(3) . . ?
C8 N3 H3 109(3) . . ?
N1 C1 N2 122.7(4) . . ?
N1 C1 C2 125.2(4) . . ?
N2 C1 C2 112.1(3) . . ?
C7 C2 C3 121.0(3) . . ?
C7 C2 C1 105.7(3) . . ?
C3 C2 C1 133.4(4) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H4 120.6 . . ?
C4 C3 H4 120.6 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 C9 119.5(3) . . ?
C5 C4 C9 120.3(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 C10 119.5(3) . . ?
C4 C5 C10 120.2(4) . . ?
C5 C10 H9 109.5 . . ?
C5 C10 H11 109.5 . . ?
H9 C10 H11 109.5 . . ?
C5 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
H11 C10 H10 109.5 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 C8 106.1(3) . . ?
C6 C7 C8 133.0(3) . . ?
N3 C8 N2 125.9(4) . . ?
N3 C8 C7 125.1(4) . . ?
N2 C8 C7 109.0(3) . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H5 120.5 . . ?
C5 C6 H5 120.5 . . ?
C4 C9 H8 109.5 . . ?
C4 C9 H6 109.5 . . ?
H8 C9 H6 109.5 . . ?
C4 C9 H7 109.5 . . ?
H8 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N2 C1 N1 178.1(3) . . . . ?
C8 N2 C1 C2 -0.8(4) . . . . ?
N1 C1 C2 C7 -178.5(4) . . . . ?
N2 C1 C2 C7 0.4(4) . . . . ?
N1 C1 C2 C3 3.0(7) . . . . ?
N2 C1 C2 C3 -178.1(4) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C2 C3 C4 C9 -177.6(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C9 C4 C5 C6 177.8(4) . . . . ?
C3 C4 C5 C10 180.0(4) . . . . ?
C9 C4 C5 C10 -1.7(6) . . . . ?
C3 C2 C7 C6 -1.2(6) . . . . ?
C1 C2 C7 C6 -179.9(3) . . . . ?
C3 C2 C7 C8 178.9(3) . . . . ?
C1 C2 C7 C8 0.1(4) . . . . ?
C1 N2 C8 N3 -179.4(4) . . . . ?
C1 N2 C8 C7 0.9(4) . . . . ?
C2 C7 C8 N3 179.7(4) . . . . ?
C6 C7 C8 N3 -0.2(7) . . . . ?
C2 C7 C8 N2 -0.6(4) . . . . ?
C6 C7 C8 N2 179.5(4) . . . . ?
C2 C7 C6 C5 1.4(6) . . . . ?
C8 C7 C6 C5 -178.7(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C10 C5 C6 C7 179.0(4) . . . . ?

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 H1 N3 0.99(5) 1.88(5) 2.858(5) 168(4) 4_576
N1 H2 N2 0.96(5) 1.94(5) 2.896(5) 173(4) 3_676

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.91
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2298399'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 Co N8'
_chemical_formula_sum            'C32 H16 Co N8'
_chemical_formula_weight         571.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'

_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                   14.5319(9)
_cell_length_b                   4.7748(3)
_cell_length_c                   17.1718(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.818(6)
_cell_angle_gamma                90
_cell_volume                     1146.38(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    1815
_cell_measurement_theta_min      4.6720
_cell_measurement_theta_max      65.8860

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             582
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    6.223
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_oxdiff_exptl_absorpt_empirical_full_max 2.087
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4539
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.541
_diffrn_reflns_theta_max         66.352
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             1977
_reflns_number_gt                1708
_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       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+0.0808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1977
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C -0.09105(19) 0.4281(6) -0.11923(17) 0.0225(6) Uani 1 1 d . . . . .
C2 C -0.0910(2) 0.5411(6) -0.19758(18) 0.0239(6) Uani 1 1 d . . . . .
C3 C -0.14705(19) 0.7462(6) -0.24557(17) 0.0265(6) Uani 1 1 d . . . . .
H3 H -0.1941 0.8410 -0.2287 0.032 Uiso 1 1 calc R U . . .
C4 C -0.1300(2) 0.8035(7) -0.31934(17) 0.0289(7) Uani 1 1 d . . . . .
H4 H -0.1656 0.9410 -0.3526 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0597(2) 0.6571(7) -0.34451(17) 0.0288(7) Uani 1 1 d . . . . .
H5 H -0.0503 0.6976 -0.3948 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0039(2) 0.4541(7) -0.29671(18) 0.0265(6) Uani 1 1 d . . . . .
H6 H 0.0434 0.3599 -0.3135 0.032 Uiso 1 1 calc R U . . .
C7 C -0.02109(19) 0.3958(6) -0.22258(17) 0.0238(6) Uani 1 1 d . . . . .
C8 C 0.02067(19) 0.1983(6) -0.15817(16) 0.0230(6) Uani 1 1 d . . . . .
C9 C 0.12762(19) -0.1516(6) -0.10216(16) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.20645(19) -0.3383(6) -0.10235(17) 0.0242(6) Uani 1 1 d . . . . .
C11 C 0.2626(2) -0.3715(6) -0.15596(17) 0.0273(6) Uani 1 1 d . . . . .
H11 H 0.2519 -0.2640 -0.2027 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3349(2) -0.5707(7) -0.13707(19) 0.0298(7) Uani 1 1 d . . . . .
H12 H 0.3734 -0.5972 -0.1717 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3507(2) -0.7320(7) -0.06678(18) 0.0297(7) Uani 1 1 d . . . . .
H13 H 0.3998 -0.8633 -0.0556 0.036 Uiso 1 1 calc R U . . .
C14 C 0.29532(19) -0.7019(6) -0.01330(17) 0.0268(6) Uani 1 1 d . . . . .
H14 H 0.3057 -0.8105 0.0333 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2228(2) -0.4998(5) -0.03274(18) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.15377(19) -0.4086(6) 0.00924(16) 0.0234(6) Uani 1 1 d . . . . .
N1 N -0.02412(16) 0.2209(5) -0.09722(13) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.09185(16) 0.0273(5) -0.16093(14) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.09859(15) -0.1966(5) -0.03291(14) 0.0229(5) Uani 1 1 d . . . . .
N8 N -0.15052(17) 0.5223(5) -0.07871(15) 0.0240(6) Uani 1 1 d . . . . .
Co1 Co 0.0000 0.0000 0.0000 0.0197(2) Uani 1 2 d S . P . .


_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
C1 N8 1.327(4) . ?
C1 N1 1.367(4) . ?
C1 C2 1.450(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.454(4) . ?
C8 N2 1.329(4) . ?
C8 N1 1.379(4) . ?
C9 N2 1.316(4) . ?
C9 N3 1.383(3) . ?
C9 C10 1.453(4) . ?
C10 C15 1.387(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.453(4) . ?
C16 N8 1.323(4) 3 ?
C16 N3 1.369(4) . ?
N1 Co1 1.924(2) . ?
N3 Co1 1.922(2) . ?
N8 C16 1.323(4) 3 ?
Co1 N3 1.922(2) 3 ?
Co1 N1 1.924(2) 3 ?

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
N8 C1 N1 128.1(3) . . ?
N8 C1 C2 121.7(3) . . ?
N1 C1 C2 110.2(2) . . ?
C7 C2 C3 121.8(3) . . ?
C7 C2 C1 106.6(3) . . ?
C3 C2 C1 131.5(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 C8 133.2(3) . . ?
C2 C7 C8 106.1(2) . . ?
N2 C8 N1 127.4(3) . . ?
N2 C8 C7 122.6(2) . . ?
N1 C8 C7 110.0(2) . . ?
N2 C9 N3 127.7(2) . . ?
N2 C9 C10 122.9(2) . . ?
N3 C9 C10 109.4(2) . . ?
C15 C10 C11 120.8(3) . . ?
C15 C10 C9 106.8(2) . . ?
C11 C10 C9 132.4(3) . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 116.7(3) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
C10 C15 C14 122.0(3) . . ?
C10 C15 C16 106.4(2) . . ?
C14 C15 C16 131.7(3) . . ?
N8 C16 N3 128.3(3) 3 . ?
N8 C16 C15 121.6(3) 3 . ?
N3 C16 C15 110.1(2) . . ?
C1 N1 C8 107.1(2) . . ?
C1 N1 Co1 125.75(18) . . ?
C8 N1 Co1 127.13(19) . . ?
C9 N2 C8 121.3(2) . . ?
C16 N3 C9 107.3(2) . . ?
C16 N3 Co1 125.57(18) . . ?
C9 N3 Co1 127.12(19) . . ?
C16 N8 C1 121.5(3) 3 . ?
N3 Co1 N3 180.0 . 3 ?
N3 Co1 N1 89.24(9) . . ?
N3 Co1 N1 90.76(9) 3 . ?
N3 Co1 N1 90.76(9) . 3 ?
N3 Co1 N1 89.24(9) 3 3 ?
N1 Co1 N1 180.0 . 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C1 C2 C7 -179.7(3) . . . . ?
N1 C1 C2 C7 -0.2(3) . . . . ?
N8 C1 C2 C3 -1.5(5) . . . . ?
N1 C1 C2 C3 178.0(3) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 -178.8(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
C5 C6 C7 C8 178.8(3) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C3 C2 C7 C8 -179.0(3) . . . . ?
C1 C2 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 N2 1.6(5) . . . . ?
C2 C7 C8 N2 -178.6(2) . . . . ?
C6 C7 C8 N1 -178.7(3) . . . . ?
C2 C7 C8 N1 1.2(3) . . . . ?
N2 C9 C10 C15 -178.4(3) . . . . ?
N3 C9 C10 C15 1.1(3) . . . . ?
N2 C9 C10 C11 2.6(5) . . . . ?
N3 C9 C10 C11 -177.8(3) . . . . ?
C15 C10 C11 C12 0.0(4) . . . . ?
C9 C10 C11 C12 178.8(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C9 C10 C15 C14 -179.3(3) . . . . ?
C11 C10 C15 C16 179.0(3) . . . . ?
C9 C10 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C10 0.4(4) . . . . ?
C13 C14 C15 C16 -178.5(3) . . . . ?
C10 C15 C16 N8 -179.9(3) . . . 3 ?
C14 C15 C16 N8 -0.8(5) . . . 3 ?
C10 C15 C16 N3 -0.9(3) . . . . ?
C14 C15 C16 N3 178.2(3) . . . . ?
N8 C1 N1 C8 -179.6(3) . . . . ?
C2 C1 N1 C8 1.0(3) . . . . ?
N8 C1 N1 Co1 1.5(4) . . . . ?
C2 C1 N1 Co1 -177.96(18) . . . . ?
N2 C8 N1 C1 178.4(3) . . . . ?
C7 C8 N1 C1 -1.3(3) . . . . ?
N2 C8 N1 Co1 -2.7(4) . . . . ?
C7 C8 N1 Co1 177.60(18) . . . . ?
N3 C9 N2 C8 1.7(4) . . . . ?
C10 C9 N2 C8 -178.9(2) . . . . ?
N1 C8 N2 C9 1.1(4) . . . . ?
C7 C8 N2 C9 -179.3(3) . . . . ?
N8 C16 N3 C9 -179.5(3) 3 . . . ?
C15 C16 N3 C9 1.6(3) . . . . ?
N8 C16 N3 Co1 0.9(4) 3 . . . ?
C15 C16 N3 Co1 -178.03(18) . . . . ?
N2 C9 N3 C16 177.8(3) . . . . ?
C10 C9 N3 C16 -1.7(3) . . . . ?
N2 C9 N3 Co1 -2.6(4) . . . . ?
C10 C9 N3 Co1 177.93(18) . . . . ?
N1 C1 N8 C16 -3.0(5) . . . 3 ?
C2 C1 N8 C16 176.4(3) . . . 3 ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2298396'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H5 Cl2 N3'
_chemical_formula_sum            'C8 H5 Cl2 N3'
_chemical_formula_weight         214.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   7.4877(7)
_cell_length_b                   8.2215(6)
_cell_length_c                   14.1340(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.951(9)
_cell_angle_gamma                90
_cell_volume                     854.25(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    1461
_cell_measurement_theta_min      3.1740
_cell_measurement_theta_max      66.7470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    6.425
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.66417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.791
_oxdiff_exptl_absorpt_empirical_full_max 1.509
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2596
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         6.020
_diffrn_reflns_theta_max         65.970
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             1454
_reflns_number_gt                1286
_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       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+0.1895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1454
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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
C1 C 0.1280(3) 0.7799(3) -0.00965(16) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.2045(3) 0.6202(3) -0.03258(17) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.2560(3) 0.4820(3) 0.02165(17) 0.0207(5) Uani 1 1 d . . . . .
H3A H 0.2497 0.4777 0.0867 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3177(3) 0.3494(3) -0.02450(18) 0.0213(5) Uani 1 1 d . . . . .
C5 C 0.3286(3) 0.3586(3) -0.12198(18) 0.0230(5) Uani 1 1 d . . . . .
C6 C 0.2786(3) 0.4991(3) -0.17546(17) 0.0216(5) Uani 1 1 d . . . . .
H6A H 0.2878 0.5052 -0.2401 0.026 Uiso 1 1 calc R U . . .
C7 C 0.2151(3) 0.6293(3) -0.12975(17) 0.0203(5) Uani 1 1 d . . . . .
C8 C 0.1473(3) 0.7948(3) -0.16235(17) 0.0196(5) Uani 1 1 d . . . . .
N1 N 0.0966(3) 0.8213(3) 0.07502(15) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.0931(3) 0.8753(2) -0.08669(14) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.1423(3) 0.8514(3) -0.24733(15) 0.0241(5) Uani 1 1 d . . . . .
Cl1 Cl 0.38044(8) 0.17385(7) 0.04041(4) 0.0262(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40399(9) 0.19325(7) -0.17915(5) 0.0318(2) Uani 1 1 d . . . . .
H1 H 0.046(5) 0.921(4) 0.081(2) 0.039(9) Uiso 1 1 d . . . . .
H2 H 0.120(4) 0.755(4) 0.124(2) 0.023(7) Uiso 1 1 d . . . . .
H3 H 0.102(4) 0.954(4) -0.251(2) 0.031(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.308(3) . ?
C1 N2 1.327(3) . ?
C1 C2 1.492(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.393(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(4) . ?
C4 Cl1 1.727(2) . ?
C5 C6 1.393(4) . ?
C5 Cl2 1.730(2) . ?
C6 C7 1.380(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.494(3) . ?
C8 N3 1.282(3) . ?
C8 N2 1.382(3) . ?
N1 H1 0.91(4) . ?
N1 H2 0.87(3) . ?
N3 H3 0.89(3) . ?

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 C1 N2 123.7(2) . . ?
N1 C1 C2 124.8(2) . . ?
N2 C1 C2 111.4(2) . . ?
C3 C2 C7 121.9(2) . . ?
C3 C2 C1 132.9(2) . . ?
C7 C2 C1 105.3(2) . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 Cl1 119.08(19) . . ?
C5 C4 Cl1 120.53(19) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 Cl2 118.45(19) . . ?
C4 C5 Cl2 120.22(19) . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 C8 133.5(2) . . ?
C2 C7 C8 105.9(2) . . ?
N3 C8 N2 126.2(2) . . ?
N3 C8 C7 124.5(2) . . ?
N2 C8 C7 109.24(19) . . ?
C1 N1 H1 118(2) . . ?
C1 N1 H2 121.3(19) . . ?
H1 N1 H2 121(3) . . ?
C1 N2 C8 108.15(19) . . ?
C8 N3 H3 110.3(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.5(4) . . . . ?
N2 C1 C2 C3 -177.8(2) . . . . ?
N1 C1 C2 C7 -179.9(2) . . . . ?
N2 C1 C2 C7 0.9(3) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 177.7(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 Cl1 -179.19(17) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
Cl1 C4 C5 C6 -179.99(18) . . . . ?
C3 C4 C5 Cl2 -179.62(18) . . . . ?
Cl1 C4 C5 Cl2 0.4(3) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
Cl2 C5 C6 C7 178.67(18) . . . . ?
C5 C6 C7 C2 1.0(3) . . . . ?
C5 C6 C7 C8 -178.8(2) . . . . ?
C3 C2 C7 C6 -0.2(3) . . . . ?
C1 C2 C7 C6 -179.1(2) . . . . ?
C3 C2 C7 C8 179.7(2) . . . . ?
C1 C2 C7 C8 0.8(2) . . . . ?
C6 C7 C8 N3 -2.7(4) . . . . ?
C2 C7 C8 N3 177.4(2) . . . . ?
C6 C7 C8 N2 177.6(2) . . . . ?
C2 C7 C8 N2 -2.2(3) . . . . ?
N1 C1 N2 C8 178.4(2) . . . . ?
C2 C1 N2 C8 -2.3(3) . . . . ?
N3 C8 N2 C1 -176.8(2) . . . . ?
C7 C8 N2 C1 2.8(3) . . . . ?

_refine_diff_density_max         0.354
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.072

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2298397'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H21 Cl Co N11, 3(C3 H7 N O)'
_chemical_formula_sum            'C49 H42 Cl Co N14 O3'
_chemical_formula_weight         969.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   24.9709(2)
_cell_length_b                   13.3223(1)
_cell_length_c                   13.1876(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4387.12(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    15475
_cell_measurement_theta_min      3.3290
_cell_measurement_theta_max      66.2860


_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.140
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.50410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.734
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32458
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.540
_diffrn_reflns_theta_max         65.986
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.871
_reflns_number_total             6654
_reflns_number_gt                6270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_max     0.732
_reflns_Friedel_fraction_full    0.732

_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       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+0.8077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2345 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.028(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6654
_refine_ls_number_parameters     613
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.92169(16) 0.0807(3) 0.4460(3) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.93614(15) 0.0647(3) 0.3382(3) 0.0187(8) Uani 1 1 d . . . . .
C3 C 0.93879(16) -0.0213(3) 0.2787(3) 0.0202(9) Uani 1 1 d . . . . .
H3 H 0.9310 -0.0843 0.3053 0.024 Uiso 1 1 calc R U . . .
C4 C 0.95355(17) -0.0091(3) 0.1775(3) 0.0243(9) Uani 1 1 d . . . . .
H4 H 0.9558 -0.0650 0.1355 0.029 Uiso 1 1 calc R U . . .
C4D C 0.7399(3) 0.8936(5) 0.7816(6) 0.076(2) Uani 1 1 d . . . . .
H4D H 0.7767 0.9044 0.7782 0.091 Uiso 1 1 calc R U . . .
C5 C 0.96497(17) 0.0857(3) 0.1384(3) 0.0274(10) Uani 1 1 d . . . . .
H5 H 0.9751 0.0915 0.0708 0.033 Uiso 1 1 calc R U . . .
C5D C 0.6587(3) 0.8510(6) 0.6965(8) 0.100(3) Uani 1 1 d . . . . .
H5D1 H 0.6427 0.8915 0.7485 0.151 Uiso 1 1 calc R U . . .
H5D2 H 0.6506 0.7816 0.7087 0.151 Uiso 1 1 calc R U . . .
H5D3 H 0.6447 0.8705 0.6316 0.151 Uiso 1 1 calc R U . . .
C6 C 0.96164(18) 0.1719(3) 0.1976(3) 0.0257(10) Uani 1 1 d . . . . .
H6 H 0.9690 0.2351 0.1710 0.031 Uiso 1 1 calc R U . . .
C6D C 0.7447(2) 0.8411(4) 0.6076(5) 0.0556(15) Uani 1 1 d . . . . .
H6D1 H 0.7529 0.7707 0.6069 0.083 Uiso 1 1 calc R U . . .
H6D2 H 0.7773 0.8791 0.6075 0.083 Uiso 1 1 calc R U . . .
H6D3 H 0.7241 0.8577 0.5485 0.083 Uiso 1 1 calc R U . . .
C7 C 0.94681(16) 0.1591(3) 0.2977(3) 0.0198(8) Uani 1 1 d . . . . .
C7D C 0.75340(19) 1.0894(4) 0.9878(4) 0.0363(11) Uani 1 1 d . . . . .
H7D H 0.7241 1.0797 0.9454 0.044 Uiso 1 1 calc R U . . .
C8 C 0.93846(18) 0.2324(3) 0.3789(3) 0.0184(8) Uani 1 1 d . . . . .
C8D C 0.7991(2) 1.1541(5) 0.8402(4) 0.0602(17) Uani 1 1 d . . . . .
H8D1 H 0.7636 1.1550 0.8125 0.090 Uiso 1 1 calc R U . . .
H8D2 H 0.8203 1.1053 0.8047 0.090 Uiso 1 1 calc R U . . .
H8D3 H 0.8151 1.2192 0.8328 0.090 Uiso 1 1 calc R U . . .
C9 C 0.92487(15) 0.3927(3) 0.4375(3) 0.0166(8) Uani 1 1 d . . . . .
C9D C 0.8453(2) 1.1391(5) 1.0041(5) 0.0543(15) Uani 1 1 d . . . . .
H9D1 H 0.8719 1.0936 0.9786 0.082 Uiso 1 1 calc R U . . .
H9D2 H 0.8384 1.1245 1.0742 0.082 Uiso 1 1 calc R U . . .
H9D3 H 0.8581 1.2068 0.9979 0.082 Uiso 1 1 calc R U . . .
C10 C 0.91165(16) 0.4991(3) 0.4178(3) 0.0196(8) Uani 1 1 d . . . . .
C11 C 0.92046(16) 0.5600(3) 0.3346(3) 0.0235(9) Uani 1 1 d . . . . .
H11 H 0.9361 0.5350 0.2758 0.028 Uiso 1 1 calc R U . . .
C12 C 0.90502(18) 0.6601(3) 0.3420(4) 0.0278(10) Uani 1 1 d . . . . .
H12 H 0.9097 0.7027 0.2869 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8825(2) 0.6974(3) 0.4318(3) 0.0311(11) Uani 1 1 d . . . . .
H13 H 0.8734 0.7650 0.4360 0.037 Uiso 1 1 calc R U . . .
C14 C 0.87344(17) 0.6350(3) 0.5147(3) 0.0252(9) Uani 1 1 d . . . . .
H14 H 0.8579 0.6594 0.5739 0.030 Uiso 1 1 calc R U . . .
C15 C 0.88836(16) 0.5355(3) 0.5061(3) 0.0198(8) Uani 1 1 d . . . . .
C16 C 0.88529(15) 0.4500(2) 0.5827(3) 0.0178(8) Uani 1 1 d . . . . .
C17 C 0.92020(15) 0.4092(3) 0.7427(3) 0.0161(8) Uani 1 1 d . . . . .
C18 C 0.93907(15) 0.4278(3) 0.8478(3) 0.0171(8) Uani 1 1 d . . . . .
C19 C 0.94325(16) 0.5140(3) 0.9057(3) 0.0195(8) Uani 1 1 d . . . . .
H19 H 0.9335 0.5763 0.8798 0.023 Uiso 1 1 calc R U . . .
C20 C 0.96257(17) 0.5037(3) 1.0039(3) 0.0240(9) Uani 1 1 d . . . . .
H20 H 0.9649 0.5602 1.0451 0.029 Uiso 1 1 calc R U . . .
C21 C 0.97857(18) 0.4108(3) 1.0425(3) 0.0266(9) Uani 1 1 d . . . . .
H21 H 0.9922 0.4067 1.1080 0.032 Uiso 1 1 calc R U . . .
C22 C 0.97435(18) 0.3245(3) 0.9838(3) 0.0238(9) Uani 1 1 d . . . . .
H22 H 0.9848 0.2622 1.0089 0.029 Uiso 1 1 calc R U . . .
C23 C 0.95394(16) 0.3347(3) 0.8868(3) 0.0183(8) Uani 1 1 d . . . . .
C24 C 0.94256(17) 0.2590(3) 0.8081(3) 0.0153(8) Uani 1 1 d . . . . .
C25 C 0.93111(15) 0.0981(3) 0.7511(3) 0.0158(8) Uani 1 1 d . . . . .
C26 C 0.92006(15) -0.0093(3) 0.7710(3) 0.0187(8) Uani 1 1 d . . . . .
C27 C 0.92960(16) -0.0698(3) 0.8547(3) 0.0224(9) Uani 1 1 d . . . . .
H27 H 0.9437 -0.0429 0.9141 0.027 Uiso 1 1 calc R U . . .
C28 C 0.91765(17) -0.1707(3) 0.8479(4) 0.0261(9) Uani 1 1 d . . . . .
H28 H 0.9239 -0.2128 0.9029 0.031 Uiso 1 1 calc R U . . .
C29 C 0.8963(2) -0.2097(3) 0.7585(4) 0.0324(11) Uani 1 1 d . . . . .
H29 H 0.8892 -0.2781 0.7540 0.039 Uiso 1 1 calc R U . . .
C30 C 0.88541(19) -0.1482(3) 0.6759(4) 0.0290(10) Uani 1 1 d . . . . .
H30 H 0.8706 -0.1745 0.6169 0.035 Uiso 1 1 calc R U . . .
C31 C 0.89700(16) -0.0479(3) 0.6835(3) 0.0206(8) Uani 1 1 d . . . . .
C32 C 0.89002(15) 0.0367(2) 0.6076(3) 0.0183(8) Uani 1 1 d . . . . .
C33 C 0.81309(15) 0.3203(3) 0.5931(3) 0.0178(7) Uani 1 1 d . . . . .
C34 C 0.75664(16) 0.2860(3) 0.5916(3) 0.0222(8) Uani 1 1 d . . . . .
C35 C 0.70852(16) 0.3366(3) 0.5906(4) 0.0294(9) Uani 1 1 d . . . . .
H41 H 0.7071 0.4064 0.5910 0.035 Uiso 1 1 calc R U . . .
C36 C 0.66199(17) 0.2787(4) 0.5890(4) 0.0349(11) Uani 1 1 d . . . . .
H42 H 0.6288 0.3105 0.5886 0.042 Uiso 1 1 calc R U . . .
C37 C 0.66412(17) 0.1748(3) 0.5880(4) 0.0347(10) Uani 1 1 d . . . . .
H43 H 0.6323 0.1384 0.5868 0.042 Uiso 1 1 calc R U . . .
C38 C 0.71227(16) 0.1238(3) 0.5887(4) 0.0287(9) Uani 1 1 d . . . . .
H44 H 0.7136 0.0540 0.5878 0.034 Uiso 1 1 calc R U . . .
C39 C 0.75891(16) 0.1815(3) 0.5909(3) 0.0221(8) Uani 1 1 d . . . . .
C40 C 0.81593(15) 0.1512(3) 0.5946(3) 0.0183(7) Uani 1 1 d . . . . .
N1 N 0.92327(13) 0.1837(2) 0.4642(2) 0.0150(7) Uani 1 1 d . . . . .
N2 N 0.94239(13) 0.3303(2) 0.3629(3) 0.0189(7) Uani 1 1 d . . . . .
N2D N 0.7143(2) 0.8647(3) 0.6975(4) 0.0512(13) Uani 1 1 d . . . . .
N3 N 0.91507(12) 0.3698(2) 0.5316(2) 0.0154(7) Uani 1 1 d . . . . .
N3D N 0.79669(16) 1.1280(3) 0.9466(3) 0.0330(9) Uani 1 1 d . . . . .
N4 N 0.90457(13) 0.4791(2) 0.6823(3) 0.0177(7) Uani 1 1 d . . . . .
N5 N 0.92336(12) 0.3063(2) 0.7244(3) 0.0160(7) Uani 1 1 d . . . . .
N6 N 0.94876(12) 0.1618(2) 0.8240(2) 0.0164(7) Uani 1 1 d . . . . .
N7 N 0.91943(12) 0.1194(2) 0.6579(2) 0.0149(7) Uani 1 1 d . . . . .
N8 N 0.90893(13) 0.0092(2) 0.5072(3) 0.0182(7) Uani 1 1 d . . . . .
N9 N 0.82859(12) 0.4150(2) 0.5911(3) 0.0193(7) Uani 1 1 d D . . . .
N10 N 0.84577(11) 0.2410(2) 0.5956(3) 0.0168(6) Uani 1 1 d . . . . .
N11 N 0.83211(12) 0.0603(2) 0.5982(3) 0.0193(7) Uani 1 1 d . . . . .
C1D C 0.7973(7) 0.4784(15) 0.8376(11) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
H1D H 0.8231 0.5273 0.8255 0.075 Uiso 0.505(11) 1 calc R U P A 1
C2D C 0.7253(6) 0.6051(11) 0.8249(10) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
H2D1 H 0.6869 0.6037 0.8229 0.094 Uiso 0.505(11) 1 calc R U P A 1
H2D2 H 0.7388 0.6289 0.7611 0.094 Uiso 0.505(11) 1 calc R U P A 1
H2D3 H 0.7369 0.6492 0.8781 0.094 Uiso 0.505(11) 1 calc R U P A 1
C3D C 0.7066(5) 0.4231(11) 0.8643(11) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
H3D1 H 0.6710 0.4493 0.8564 0.094 Uiso 0.505(11) 1 calc R U P A 1
H3D2 H 0.7111 0.3988 0.9323 0.094 Uiso 0.505(11) 1 calc R U P A 1
H3D3 H 0.7120 0.3690 0.8173 0.094 Uiso 0.505(11) 1 calc R U P A 1
O1D O 0.8107(5) 0.3860(10) 0.8482(8) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
N1D N 0.7458(5) 0.5032(11) 0.8442(16) 0.0627(10) Uani 0.505(11) 1 d D . P A 1
C1D' C 0.8006(7) 0.4873(15) 0.8637(11) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
H1D' H 0.8294 0.5316 0.8652 0.075 Uiso 0.495(11) 1 calc R U P A 2
C2D' C 0.7530(6) 0.6355(10) 0.8203(10) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
H2D4 H 0.7171 0.6586 0.8089 0.094 Uiso 0.495(11) 1 calc R U P A 2
H2D5 H 0.7745 0.6499 0.7618 0.094 Uiso 0.495(11) 1 calc R U P A 2
H2D6 H 0.7677 0.6692 0.8783 0.094 Uiso 0.495(11) 1 calc R U P A 2
C3D' C 0.7065(5) 0.4662(12) 0.8359(11) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
H3D4 H 0.6753 0.5064 0.8238 0.094 Uiso 0.495(11) 1 calc R U P A 2
H3D5 H 0.7029 0.4322 0.8998 0.094 Uiso 0.495(11) 1 calc R U P A 2
H3D6 H 0.7103 0.4176 0.7827 0.094 Uiso 0.495(11) 1 calc R U P A 2
O1D' O 0.8113(5) 0.3982(11) 0.8854(8) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
N1D' N 0.7525(5) 0.5286(11) 0.8382(15) 0.0627(10) Uani 0.495(11) 1 d D . P A 2
O2D O 0.7169(3) 0.9067(5) 0.8644(4) 0.112(2) Uani 1 1 d . . . . .
O3D O 0.74800(13) 1.0649(2) 1.0771(2) 0.0330(7) Uani 1 1 d . . . . .
Cl1 Cl 1.01321(3) 0.25041(5) 0.59311(10) 0.01750(18) Uani 1 1 d . . . . .
Co1 Co 0.92139(2) 0.24503(4) 0.59469(6) 0.01297(15) Uani 1 1 d . . . . .
H1N H 0.8044(14) 0.463(2) 0.594(3) 0.025(11) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N8 1.289(5) . ?
C1 N1 1.394(5) . ?
C1 C2 1.481(6) . ?
C2 C3 1.390(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9300 . ?
C4D O2D 1.248(9) . ?
C4D N2D 1.338(8) . ?
C4D H4D 0.9300 . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C5D N2D 1.400(8) . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9300 . ?
C6D N2D 1.442(7) . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
C7 C8 1.465(5) . ?
C7D O3D 1.228(5) . ?
C7D N3D 1.314(6) . ?
C7D H7D 0.9300 . ?
C8 N2 1.324(5) . ?
C8 N1 1.353(5) . ?
C8D N3D 1.447(6) . ?
C8D H8D1 0.9600 . ?
C8D H8D2 0.9600 . ?
C8D H8D3 0.9600 . ?
C9 N3 1.301(5) . ?
C9 N2 1.360(5) . ?
C9 C10 1.478(5) . ?
C9D N3D 1.439(6) . ?
C9D H9D1 0.9600 . ?
C9D H9D2 0.9600 . ?
C9D H9D3 0.9600 . ?
C10 C11 1.382(6) . ?
C10 C15 1.389(6) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.523(5) . ?
C16 N4 1.453(5) . ?
C16 N3 1.466(5) . ?
C16 N9 1.495(5) . ?
C17 N4 1.286(5) . ?
C17 N5 1.393(5) . ?
C17 C18 1.485(6) . ?
C18 C19 1.382(5) . ?
C18 C23 1.393(5) . ?
C19 C20 1.390(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.475(5) . ?
C24 N6 1.320(5) . ?
C24 N5 1.358(5) . ?
C25 N7 1.294(5) . ?
C25 N6 1.356(5) . ?
C25 C26 1.481(5) . ?
C26 C27 1.387(6) . ?
C26 C31 1.389(6) . ?
C27 C28 1.381(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.371(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.518(5) . ?
C32 N8 1.452(5) . ?
C32 N7 1.481(4) . ?
C32 N11 1.485(5) . ?
C33 N9 1.319(5) . ?
C33 N10 1.336(4) . ?
C33 C34 1.482(5) . ?
C34 C35 1.378(6) . ?
C34 C39 1.394(5) . ?
C35 C36 1.395(6) . ?
C35 H41 0.9300 . ?
C36 C37 1.385(7) . ?
C36 H42 0.9300 . ?
C37 C38 1.381(6) . ?
C37 H43 0.9300 . ?
C38 C39 1.396(5) . ?
C38 H44 0.9300 . ?
C39 C40 1.481(5) . ?
C40 N11 1.278(5) . ?
C40 N10 1.409(4) . ?
N1 Co1 1.906(3) . ?
N3 Co1 1.865(3) . ?
N5 Co1 1.896(3) . ?
N7 Co1 1.871(3) . ?
N9 H1N 0.88(2) . ?
N10 Co1 1.889(3) . ?
C1D O1D 1.284(16) . ?
C1D N1D 1.328(17) . ?
C1D H1D 0.9300 . ?
C2D N1D 1.474(16) . ?
C2D H2D1 0.9600 . ?
C2D H2D2 0.9600 . ?
C2D H2D3 0.9600 . ?
C3D N1D 1.473(15) . ?
C3D H3D1 0.9600 . ?
C3D H3D2 0.9600 . ?
C3D H3D3 0.9600 . ?
C1D' O1D' 1.250(15) . ?
C1D' N1D' 1.362(16) . ?
C1D' H1D' 0.9300 . ?
C2D' N1D' 1.443(15) . ?
C2D' H2D4 0.9600 . ?
C2D' H2D5 0.9600 . ?
C2D' H2D6 0.9600 . ?
C3D' N1D' 1.418(16) . ?
C3D' H3D4 0.9600 . ?
C3D' H3D5 0.9600 . ?
C3D' H3D6 0.9600 . ?
Cl1 Co1 2.2942(9) . ?

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
N8 C1 N1 128.8(4) . . ?
N8 C1 C2 123.7(3) . . ?
N1 C1 C2 107.5(3) . . ?
C3 C2 C7 121.2(4) . . ?
C3 C2 C1 132.2(4) . . ?
C7 C2 C1 106.6(3) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 H3 121.4 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
O2D C4D N2D 123.1(8) . . ?
O2D C4D H4D 118.5 . . ?
N2D C4D H4D 118.5 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N2D C5D H5D1 109.5 . . ?
N2D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
N2D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C7 C6 C5 116.7(4) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
N2D C6D H6D1 109.5 . . ?
N2D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
N2D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C6 C7 C2 122.0(4) . . ?
C6 C7 C8 130.9(4) . . ?
C2 C7 C8 107.1(4) . . ?
O3D C7D N3D 126.1(5) . . ?
O3D C7D H7D 116.9 . . ?
N3D C7D H7D 116.9 . . ?
N2 C8 N1 128.7(4) . . ?
N2 C8 C7 122.0(4) . . ?
N1 C8 C7 109.1(3) . . ?
N3D C8D H8D1 109.5 . . ?
N3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
N3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
N3 C9 N2 127.3(3) . . ?
N3 C9 C10 110.5(3) . . ?
N2 C9 C10 122.1(4) . . ?
N3D C9D H9D1 109.5 . . ?
N3D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
N3D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C11 C10 C15 121.9(3) . . ?
C11 C10 C9 131.8(4) . . ?
C15 C10 C9 106.3(3) . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 117.7(4) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 C16 130.5(4) . . ?
C10 C15 C16 108.4(3) . . ?
N4 C16 N3 116.3(3) . . ?
N4 C16 N9 109.2(3) . . ?
N3 C16 N9 106.7(3) . . ?
N4 C16 C15 112.5(3) . . ?
N3 C16 C15 102.4(3) . . ?
N9 C16 C15 109.3(3) . . ?
N4 C17 N5 128.5(4) . . ?
N4 C17 C18 123.6(3) . . ?
N5 C17 C18 107.9(3) . . ?
C19 C18 C23 121.1(4) . . ?
C19 C18 C17 132.7(4) . . ?
C23 C18 C17 106.2(3) . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C18 121.8(4) . . ?
C22 C23 C24 130.9(3) . . ?
C18 C23 C24 107.3(3) . . ?
N6 C24 N5 128.7(4) . . ?
N6 C24 C23 122.4(4) . . ?
N5 C24 C23 108.8(3) . . ?
N7 C25 N6 127.5(3) . . ?
N7 C25 C26 109.8(3) . . ?
N6 C25 C26 122.6(4) . . ?
C27 C26 C31 121.2(3) . . ?
C27 C26 C25 132.1(4) . . ?
C31 C26 C25 106.7(4) . . ?
C28 C27 C26 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C26 120.6(4) . . ?
C30 C31 C32 130.7(4) . . ?
C26 C31 C32 108.7(3) . . ?
N8 C32 N7 115.8(3) . . ?
N8 C32 N11 107.1(3) . . ?
N7 C32 N11 111.3(3) . . ?
N8 C32 C31 112.1(3) . . ?
N7 C32 C31 101.5(3) . . ?
N11 C32 C31 108.9(3) . . ?
N9 C33 N10 125.3(3) . . ?
N9 C33 C34 125.0(3) . . ?
N10 C33 C34 109.7(3) . . ?
C35 C34 C39 121.6(4) . . ?
C35 C34 C33 132.8(4) . . ?
C39 C34 C33 105.6(3) . . ?
C34 C35 C36 117.1(4) . . ?
C34 C35 H41 121.4 . . ?
C36 C35 H41 121.4 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H42 119.3 . . ?
C35 C36 H42 119.3 . . ?
C38 C37 C36 121.7(4) . . ?
C38 C37 H43 119.2 . . ?
C36 C37 H43 119.2 . . ?
C37 C38 C39 117.1(4) . . ?
C37 C38 H44 121.5 . . ?
C39 C38 H44 121.5 . . ?
C34 C39 C38 121.1(4) . . ?
C34 C39 C40 108.1(3) . . ?
C38 C39 C40 130.8(4) . . ?
N11 C40 N10 129.6(3) . . ?
N11 C40 C39 124.3(3) . . ?
N10 C40 C39 106.1(3) . . ?
C8 N1 C1 109.7(3) . . ?
C8 N1 Co1 123.5(2) . . ?
C1 N1 Co1 125.3(3) . . ?
C8 N2 C9 117.6(4) . . ?
C4D N2D C5D 121.3(6) . . ?
C4D N2D C6D 119.5(5) . . ?
C5D N2D C6D 119.1(6) . . ?
C9 N3 C16 111.2(3) . . ?
C9 N3 Co1 128.2(3) . . ?
C16 N3 Co1 119.2(3) . . ?
C7D N3D C9D 121.1(4) . . ?
C7D N3D C8D 122.0(5) . . ?
C9D N3D C8D 116.8(4) . . ?
C17 N4 C16 117.9(3) . . ?
C24 N5 C17 109.6(3) . . ?
C24 N5 Co1 122.8(2) . . ?
C17 N5 Co1 125.3(3) . . ?
C24 N6 C25 117.6(3) . . ?
C25 N7 C32 112.0(3) . . ?
C25 N7 Co1 127.8(3) . . ?
C32 N7 Co1 118.6(2) . . ?
C1 N8 C32 117.7(3) . . ?
C33 N9 C16 125.3(3) . . ?
C33 N9 H1N 119(3) . . ?
C16 N9 H1N 115(3) . . ?
C33 N10 C40 110.4(3) . . ?
C33 N10 Co1 126.0(2) . . ?
C40 N10 Co1 123.6(2) . . ?
C40 N11 C32 120.8(3) . . ?
O1D C1D N1D 118.9(16) . . ?
O1D C1D H1D 120.5 . . ?
N1D C1D H1D 120.5 . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C1D N1D C2D 123.6(13) . . ?
C1D N1D C3D 118.4(13) . . ?
C2D N1D C3D 117.8(12) . . ?
O1D' C1D' N1D' 129.0(17) . . ?
O1D' C1D' H1D' 115.5 . . ?
N1D' C1D' H1D' 115.5 . . ?
N1D' C2D' H2D4 109.5 . . ?
N1D' C2D' H2D5 109.5 . . ?
H2D4 C2D' H2D5 109.5 . . ?
N1D' C2D' H2D6 109.5 . . ?
H2D4 C2D' H2D6 109.5 . . ?
H2D5 C2D' H2D6 109.5 . . ?
N1D' C3D' H3D4 109.5 . . ?
N1D' C3D' H3D5 109.5 . . ?
H3D4 C3D' H3D5 109.5 . . ?
N1D' C3D' H3D6 109.5 . . ?
H3D4 C3D' H3D6 109.5 . . ?
H3D5 C3D' H3D6 109.5 . . ?
C1D' N1D' C3D' 118.8(14) . . ?
C1D' N1D' C2D' 115.5(13) . . ?
C3D' N1D' C2D' 125.6(13) . . ?
N3 Co1 N7 173.65(12) . . ?
N3 Co1 N10 86.78(13) . . ?
N7 Co1 N10 86.87(13) . . ?
N3 Co1 N5 91.22(13) . . ?
N7 Co1 N5 89.08(14) . . ?
N10 Co1 N5 91.85(16) . . ?
N3 Co1 N1 88.92(14) . . ?
N7 Co1 N1 91.11(13) . . ?
N10 Co1 N1 91.05(16) . . ?
N5 Co1 N1 177.10(12) . . ?
N3 Co1 Cl1 93.02(10) . . ?
N7 Co1 Cl1 93.33(9) . . ?
N10 Co1 Cl1 179.79(13) . . ?
N5 Co1 Cl1 88.22(10) . . ?
N1 Co1 Cl1 88.88(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C1 C2 C3 1.3(7) . . . . ?
N1 C1 C2 C3 -177.0(4) . . . . ?
N8 C1 C2 C7 179.6(4) . . . . ?
N1 C1 C2 C7 1.2(4) . . . . ?
C7 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C6 C7 C2 0.6(6) . . . . ?
C5 C6 C7 C8 -178.5(4) . . . . ?
C3 C2 C7 C6 -1.5(6) . . . . ?
C1 C2 C7 C6 -180.0(4) . . . . ?
C3 C2 C7 C8 177.8(4) . . . . ?
C1 C2 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 N2 3.2(8) . . . . ?
C2 C7 C8 N2 -176.0(4) . . . . ?
C6 C7 C8 N1 179.0(4) . . . . ?
C2 C7 C8 N1 -0.2(5) . . . . ?
N3 C9 C10 C11 171.9(4) . . . . ?
N2 C9 C10 C11 -10.8(7) . . . . ?
N3 C9 C10 C15 -5.4(4) . . . . ?
N2 C9 C10 C15 171.9(4) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C12 -177.0(4) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C13 C14 C15 C10 0.1(6) . . . . ?
C13 C14 C15 C16 178.2(4) . . . . ?
C11 C10 C15 C14 -0.7(6) . . . . ?
C9 C10 C15 C14 177.0(4) . . . . ?
C11 C10 C15 C16 -179.1(4) . . . . ?
C9 C10 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 N4 -45.8(6) . . . . ?
C10 C15 C16 N4 132.5(3) . . . . ?
C14 C15 C16 N3 -171.4(4) . . . . ?
C10 C15 C16 N3 6.9(4) . . . . ?
C14 C15 C16 N9 75.8(5) . . . . ?
C10 C15 C16 N9 -105.9(4) . . . . ?
N4 C17 C18 C19 2.2(7) . . . . ?
N5 C17 C18 C19 -178.3(4) . . . . ?
N4 C17 C18 C23 -178.1(4) . . . . ?
N5 C17 C18 C23 1.4(4) . . . . ?
C23 C18 C19 C20 -0.3(6) . . . . ?
C17 C18 C19 C20 179.4(4) . . . . ?
C18 C19 C20 C21 1.7(6) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C18 1.3(6) . . . . ?
C21 C22 C23 C24 -177.4(4) . . . . ?
C19 C18 C23 C22 -1.2(6) . . . . ?
C17 C18 C23 C22 179.1(4) . . . . ?
C19 C18 C23 C24 177.7(4) . . . . ?
C17 C18 C23 C24 -2.0(4) . . . . ?
C22 C23 C24 N6 3.6(7) . . . . ?
C18 C23 C24 N6 -175.2(4) . . . . ?
C22 C23 C24 N5 -179.2(4) . . . . ?
C18 C23 C24 N5 2.0(5) . . . . ?
N7 C25 C26 C27 174.1(4) . . . . ?
N6 C25 C26 C27 -8.3(7) . . . . ?
N7 C25 C26 C31 -4.4(4) . . . . ?
N6 C25 C26 C31 173.2(4) . . . . ?
C31 C26 C27 C28 2.6(6) . . . . ?
C25 C26 C27 C28 -175.8(4) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C27 C28 C29 C30 -1.5(7) . . . . ?
C28 C29 C30 C31 1.1(8) . . . . ?
C29 C30 C31 C26 1.2(7) . . . . ?
C29 C30 C31 C32 179.8(4) . . . . ?
C27 C26 C31 C30 -3.1(6) . . . . ?
C25 C26 C31 C30 175.6(4) . . . . ?
C27 C26 C31 C32 178.1(4) . . . . ?
C25 C26 C31 C32 -3.2(4) . . . . ?
C30 C31 C32 N8 -45.9(6) . . . . ?
C26 C31 C32 N8 132.8(3) . . . . ?
C30 C31 C32 N7 -170.1(4) . . . . ?
C26 C31 C32 N7 8.6(4) . . . . ?
C30 C31 C32 N11 72.4(6) . . . . ?
C26 C31 C32 N11 -108.9(4) . . . . ?
N9 C33 C34 C35 -2.0(8) . . . . ?
N10 C33 C34 C35 178.8(5) . . . . ?
N9 C33 C34 C39 177.9(4) . . . . ?
N10 C33 C34 C39 -1.4(5) . . . . ?
C39 C34 C35 C36 0.0(7) . . . . ?
C33 C34 C35 C36 179.9(4) . . . . ?
C34 C35 C36 C37 -0.2(8) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C35 C34 C39 C38 0.3(6) . . . . ?
C33 C34 C39 C38 -179.6(4) . . . . ?
C35 C34 C39 C40 -178.7(4) . . . . ?
C33 C34 C39 C40 1.4(4) . . . . ?
C37 C38 C39 C34 -0.4(7) . . . . ?
C37 C38 C39 C40 178.4(4) . . . . ?
C34 C39 C40 N11 177.7(4) . . . . ?
C38 C39 C40 N11 -1.2(8) . . . . ?
C34 C39 C40 N10 -1.0(5) . . . . ?
C38 C39 C40 N10 -179.9(5) . . . . ?
N2 C8 N1 C1 176.4(4) . . . . ?
C7 C8 N1 C1 1.0(5) . . . . ?
N2 C8 N1 Co1 -17.1(6) . . . . ?
C7 C8 N1 Co1 167.5(3) . . . . ?
N8 C1 N1 C8 -179.6(4) . . . . ?
C2 C1 N1 C8 -1.4(4) . . . . ?
N8 C1 N1 Co1 14.2(6) . . . . ?
C2 C1 N1 Co1 -167.6(2) . . . . ?
N1 C8 N2 C9 -6.3(7) . . . . ?
C7 C8 N2 C9 168.6(4) . . . . ?
N3 C9 N2 C8 16.0(6) . . . . ?
C10 C9 N2 C8 -160.8(4) . . . . ?
O2D C4D N2D C5D 2.6(11) . . . . ?
O2D C4D N2D C6D -173.5(6) . . . . ?
N2 C9 N3 C16 -166.8(4) . . . . ?
C10 C9 N3 C16 10.3(4) . . . . ?
N2 C9 N3 Co1 -0.3(6) . . . . ?
C10 C9 N3 Co1 176.8(3) . . . . ?
N4 C16 N3 C9 -133.7(3) . . . . ?
N9 C16 N3 C9 104.2(4) . . . . ?
C15 C16 N3 C9 -10.6(4) . . . . ?
N4 C16 N3 Co1 58.5(4) . . . . ?
N9 C16 N3 Co1 -63.6(4) . . . . ?
C15 C16 N3 Co1 -178.4(2) . . . . ?
O3D C7D N3D C9D 4.6(8) . . . . ?
O3D C7D N3D C8D 179.8(5) . . . . ?
N5 C17 N4 C16 2.8(6) . . . . ?
C18 C17 N4 C16 -177.8(3) . . . . ?
N3 C16 N4 C17 -40.3(5) . . . . ?
N9 C16 N4 C17 80.4(4) . . . . ?
C15 C16 N4 C17 -158.0(3) . . . . ?
N6 C24 N5 C17 175.9(4) . . . . ?
C23 C24 N5 C17 -1.1(4) . . . . ?
N6 C24 N5 Co1 -20.3(6) . . . . ?
C23 C24 N5 Co1 162.7(3) . . . . ?
N4 C17 N5 C24 179.3(4) . . . . ?
C18 C17 N5 C24 -0.2(4) . . . . ?
N4 C17 N5 Co1 16.0(6) . . . . ?
C18 C17 N5 Co1 -163.5(2) . . . . ?
N5 C24 N6 C25 -4.4(6) . . . . ?
C23 C24 N6 C25 172.2(4) . . . . ?
N7 C25 N6 C24 16.6(6) . . . . ?
C26 C25 N6 C24 -160.6(4) . . . . ?
N6 C25 N7 C32 -167.0(4) . . . . ?
C26 C25 N7 C32 10.5(4) . . . . ?
N6 C25 N7 Co1 -1.8(6) . . . . ?
C26 C25 N7 Co1 175.7(2) . . . . ?
N8 C32 N7 C25 -133.4(3) . . . . ?
N11 C32 N7 C25 104.0(4) . . . . ?
C31 C32 N7 C25 -11.7(4) . . . . ?
N8 C32 N7 Co1 59.9(4) . . . . ?
N11 C32 N7 Co1 -62.7(4) . . . . ?
C31 C32 N7 Co1 -178.5(2) . . . . ?
N1 C1 N8 C32 4.5(6) . . . . ?
C2 C1 N8 C32 -173.4(3) . . . . ?
N7 C32 N8 C1 -41.9(5) . . . . ?
N11 C32 N8 C1 82.9(4) . . . . ?
C31 C32 N8 C1 -157.7(3) . . . . ?
N10 C33 N9 C16 5.3(7) . . . . ?
C34 C33 N9 C16 -173.8(4) . . . . ?
N4 C16 N9 C33 -100.7(4) . . . . ?
N3 C16 N9 C33 25.7(6) . . . . ?
C15 C16 N9 C33 135.7(4) . . . . ?
N9 C33 N10 C40 -178.5(4) . . . . ?
C34 C33 N10 C40 0.8(6) . . . . ?
N9 C33 N10 Co1 -1.1(7) . . . . ?
C34 C33 N10 Co1 178.2(3) . . . . ?
N11 C40 N10 C33 -178.5(4) . . . . ?
C39 C40 N10 C33 0.1(5) . . . . ?
N11 C40 N10 Co1 4.1(7) . . . . ?
C39 C40 N10 Co1 -177.4(3) . . . . ?
N10 C40 N11 C32 1.8(8) . . . . ?
C39 C40 N11 C32 -176.6(4) . . . . ?
N8 C32 N11 C40 -101.1(4) . . . . ?
N7 C32 N11 C40 26.4(6) . . . . ?
C31 C32 N11 C40 137.5(4) . . . . ?
O1D C1D N1D C2D -174.7(14) . . . . ?
O1D C1D N1D C3D 0(2) . . . . ?
O1D' C1D' N1D' C3D' 1(3) . . . . ?
O1D' C1D' N1D' C2D' 178.2(13) . . . . ?
C9 N3 Co1 N10 -107.5(3) . . . . ?
C16 N3 Co1 N10 58.0(3) . . . . ?
C9 N3 Co1 N5 160.7(3) . . . . ?
C16 N3 Co1 N5 -33.8(3) . . . . ?
C9 N3 Co1 N1 -16.4(3) . . . . ?
C16 N3 Co1 N1 149.1(3) . . . . ?
C9 N3 Co1 Cl1 72.5(3) . . . . ?
C16 N3 Co1 Cl1 -122.1(3) . . . . ?
C25 N7 Co1 N10 -108.2(3) . . . . ?
C32 N7 Co1 N10 56.2(3) . . . . ?
C25 N7 Co1 N5 -16.3(3) . . . . ?
C32 N7 Co1 N5 148.1(3) . . . . ?
C25 N7 Co1 N1 160.8(3) . . . . ?
C32 N7 Co1 N1 -34.8(3) . . . . ?
C25 N7 Co1 Cl1 71.9(3) . . . . ?
C32 N7 Co1 Cl1 -123.8(3) . . . . ?
C33 N10 Co1 N3 -24.5(4) . . . . ?
C40 N10 Co1 N3 152.5(4) . . . . ?
C33 N10 Co1 N7 155.5(4) . . . . ?
C40 N10 Co1 N7 -27.4(4) . . . . ?
C33 N10 Co1 N5 66.6(4) . . . . ?
C40 N10 Co1 N5 -116.4(4) . . . . ?
C33 N10 Co1 N1 -113.4(4) . . . . ?
C40 N10 Co1 N1 63.7(4) . . . . ?
C24 N5 Co1 N3 -161.0(3) . . . . ?
C17 N5 Co1 N3 0.2(3) . . . . ?
C24 N5 Co1 N7 25.3(3) . . . . ?
C17 N5 Co1 N7 -173.5(3) . . . . ?
C24 N5 Co1 N10 112.2(3) . . . . ?
C17 N5 Co1 N10 -86.6(3) . . . . ?
C24 N5 Co1 Cl1 -68.0(3) . . . . ?
C17 N5 Co1 Cl1 93.2(3) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.062

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT987_shelx               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: 

With
_refine_ls_abs_structure_Flack    0.028(3)

is supposed to be 0, even within standard deviation.
The inverted structure was calculated/refined to give an
Flack x of 0.982(6) along with dramatically
increased wR2 (here 0.279) and R1 (here 0.089) values.


;
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2298398'
loop_
_audit_author_name
_audit_author_address
'Tobias Ruffer'
;TU Chemnitz
Germany
;
_audit_update_record             
;
2023-09-29 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H17 Cl10 Co N12 O, 2(C3 H7 N O)'
_chemical_formula_sum            'C49 H31 Cl10 Co N14 O3'
_chemical_formula_weight         1277.31

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1394(11)
_cell_length_b                   14.6764(7)
_cell_length_c                   14.8076(10)
_cell_angle_alpha                76.749(5)
_cell_angle_beta                 64.267(7)
_cell_angle_gamma                74.741(5)
_cell_volume                     2647.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    115
_cell_measurement_reflns_used    5065
_cell_measurement_theta_min      3.5290
_cell_measurement_theta_max      26.6130

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.83063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.852
_oxdiff_exptl_absorpt_empirical_full_max 1.119
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      115
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23271
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9790
_reflns_number_gt                7042
_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       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+6.6933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9790
_refine_ls_number_parameters     735
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.018
_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
C1 C 0.9862(4) 0.6973(3) 0.8318(4) 0.0385(11) Uani 1 1 d . . . . .
C1D C 0.9730(4) 0.6998(3) 0.5399(4) 0.0421(12) Uani 1 1 d . U . . .
H1D H 0.9108 0.6768 0.5586 0.050 Uiso 1 1 calc R U . . .
C2 C 1.0452(4) 0.6005(3) 0.8534(4) 0.0405(12) Uani 1 1 d . . . . .
C2D C 1.1532(5) 0.7119(5) 0.4221(5) 0.078(2) Uani 1 1 d . U . . .
H2D1 H 1.1377 0.7707 0.4483 0.117 Uiso 1 1 calc R U . . .
H2D2 H 1.1831 0.7230 0.3495 0.117 Uiso 1 1 calc R U . . .
H2D3 H 1.2034 0.6663 0.4449 0.117 Uiso 1 1 calc R U . . .
C3 C 1.1190(4) 0.5715(3) 0.8956(4) 0.0450(13) Uani 1 1 d . . . . .
H3 H 1.1410 0.6148 0.9160 0.054 Uiso 1 1 calc R U . . .
C3D C 1.0538(5) 0.6075(4) 0.4001(4) 0.0524(14) Uani 1 1 d . U . . .
H3D1 H 0.9845 0.5904 0.4295 0.079 Uiso 1 1 calc R U . . .
H3D2 H 1.1068 0.5515 0.4015 0.079 Uiso 1 1 calc R U . . .
H3D3 H 1.0689 0.6362 0.3313 0.079 Uiso 1 1 calc R U . . .
C4 C 1.1598(4) 0.4736(3) 0.9066(4) 0.0469(13) Uani 1 1 d . . . . .
C5 C 1.1255(4) 0.4103(3) 0.8763(4) 0.0475(13) Uani 1 1 d . . . . .
C6 C 1.0487(4) 0.4408(3) 0.8364(4) 0.0468(13) Uani 1 1 d . . . . .
H6 H 1.0245 0.3979 0.8177 0.056 Uiso 1 1 calc R U . . .
C7 C 1.0092(4) 0.5373(3) 0.8253(4) 0.0403(12) Uani 1 1 d . . . . .
C7D C 0.8160(7) 1.2241(5) 0.9032(6) 0.097(3) Uani 1 1 d . . . . .
H7D H 0.8578 1.1633 0.9007 0.116 Uiso 1 1 calc R U . . .
C8 C 0.9257(4) 0.5929(3) 0.7893(4) 0.0397(12) Uani 1 1 d . . . . .
C8D C 0.7167(8) 1.1715(10) 1.0792(7) 0.163(6) Uani 1 1 d . . . . .
H8D1 H 0.7603 1.1116 1.0586 0.245 Uiso 1 1 calc R U . . .
H8D2 H 0.6427 1.1672 1.1055 0.245 Uiso 1 1 calc R U . . .
H8D3 H 0.7318 1.1869 1.1306 0.245 Uiso 1 1 calc R U . . .
C9 C 0.7850(4) 0.6097(3) 0.7461(4) 0.0378(11) Uani 1 1 d . . . . .
C10 C 0.6954(4) 0.5748(3) 0.7483(4) 0.0387(11) Uani 1 1 d . . . . .
C11 C 0.6792(4) 0.4825(3) 0.7595(4) 0.0431(12) Uani 1 1 d . . . . .
H11 H 0.7273 0.4295 0.7719 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5879(4) 0.4732(3) 0.7513(4) 0.0447(12) Uani 1 1 d . . . . .
C13 C 0.5169(4) 0.5519(3) 0.7325(4) 0.0460(13) Uani 1 1 d . . . . .
C14 C 0.5323(4) 0.6442(3) 0.7238(4) 0.0419(12) Uani 1 1 d . . . . .
H14 H 0.4839 0.6972 0.7120 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6212(4) 0.6539(3) 0.7332(4) 0.0412(12) Uani 1 1 d . . . . .
C16 C 0.6593(4) 0.7433(3) 0.7284(4) 0.0387(11) Uani 1 1 d . . . . .
C17 C 0.7167(4) 0.8736(3) 0.6080(4) 0.0404(12) Uani 1 1 d . . . . .
C18 C 0.7147(4) 0.9537(3) 0.5272(4) 0.0416(12) Uani 1 1 d . . . . .
C19 C 0.6567(4) 0.9781(3) 0.4685(4) 0.0483(13) Uani 1 1 d . . . . .
H19 H 0.6114 0.9397 0.4732 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6678(5) 1.0621(4) 0.4018(4) 0.0496(13) Uani 1 1 d . . . . .
C21 C 0.7342(4) 1.1206(3) 0.3971(4) 0.0493(14) Uani 1 1 d . . . . .
C22 C 0.7937(4) 1.0949(3) 0.4553(4) 0.0436(12) Uani 1 1 d . . . . .
H22 H 0.8386 1.1331 0.4516 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7834(4) 1.0099(3) 0.5194(4) 0.0431(13) Uani 1 1 d . . . . .
C24 C 0.8323(4) 0.9637(3) 0.5926(4) 0.0389(12) Uani 1 1 d . . . . .
C25 C 0.9301(4) 0.9574(3) 0.6818(4) 0.0408(12) Uani 1 1 d . . . . .
C26 C 0.9826(4) 1.0031(3) 0.7218(4) 0.0427(13) Uani 1 1 d . . . . .
C27 C 1.0256(4) 1.0859(3) 0.6839(4) 0.0476(14) Uani 1 1 d . . . . .
H27 H 1.0200 1.1253 0.6268 0.057 Uiso 1 1 calc R U . . .
C28 C 1.0769(4) 1.1062(4) 0.7356(5) 0.0556(16) Uani 1 1 d . . . . .
C29 C 1.0842(5) 1.0477(4) 0.8219(5) 0.0595(16) Uani 1 1 d . . . . .
C30 C 1.0392(4) 0.9664(4) 0.8591(5) 0.0523(14) Uani 1 1 d . . . . .
H30 H 1.0431 0.9272 0.9169 0.063 Uiso 1 1 calc R U . . .
C31 C 0.9888(4) 0.9461(3) 0.8071(4) 0.0429(13) Uani 1 1 d . . . . .
C32 C 0.9337(4) 0.8628(3) 0.8285(4) 0.0396(12) Uani 1 1 d . . . . .
C33 C 0.6320(4) 0.8150(3) 0.8672(4) 0.0363(11) Uani 1 1 d . . . . .
C34 C 0.5703(4) 0.8489(3) 0.9681(4) 0.0353(11) Uani 1 1 d . . . . .
C35 C 0.4636(4) 0.8551(3) 1.0316(4) 0.0381(11) Uani 1 1 d . . . . .
H35 H 0.4161 0.8389 1.0128 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4295(4) 0.8859(3) 1.1242(4) 0.0426(12) Uani 1 1 d . . . . .
C37 C 0.5014(4) 0.9079(3) 1.1537(4) 0.0438(13) Uani 1 1 d . . . . .
C38 C 0.6090(4) 0.9023(3) 1.0889(4) 0.0387(11) Uani 1 1 d . . . . .
H38 H 0.6571 0.9186 1.1070 0.046 Uiso 1 1 calc R U . . .
C39 C 0.6412(4) 0.8717(3) 0.9972(4) 0.0347(11) Uani 1 1 d . . . . .
C40 C 0.7485(4) 0.8573(3) 0.9139(4) 0.0345(11) Uani 1 1 d . . . . .
C074 C 0.6735(9) 1.3390(6) 0.9966(8) 0.125(4) Uani 1 1 d . . . . .
H07A H 0.7151 1.3852 0.9502 0.188 Uiso 1 1 calc R U . . .
H07B H 0.6449 1.3549 1.0640 0.188 Uiso 1 1 calc R U . . .
H07C H 0.6160 1.3390 0.9786 0.188 Uiso 1 1 calc R U . . .
N1 N 0.9175(3) 0.6860(2) 0.7922(3) 0.0374(9) Uani 1 1 d . . . . .
N1D N 1.0555(3) 0.6754(3) 0.4578(3) 0.0445(10) Uani 1 1 d . U . . .
N2 N 0.8683(3) 0.5525(2) 0.7652(3) 0.0379(9) Uani 1 1 d . . . . .
N3 N 0.7692(3) 0.7036(3) 0.7236(3) 0.0381(9) Uani 1 1 d . . . . .
N3D N 0.7403(6) 1.2461(5) 0.9920(4) 0.094(2) Uani 1 1 d . . . . .
N4 N 0.6572(3) 0.8117(3) 0.6403(3) 0.0418(10) Uani 1 1 d . . . . .
N5 N 0.7917(3) 0.8832(2) 0.6424(3) 0.0379(9) Uani 1 1 d . . . . .
N6 N 0.8997(3) 1.0007(3) 0.6063(3) 0.0403(10) Uani 1 1 d . . . . .
N7 N 0.9172(3) 0.8729(2) 0.7341(3) 0.0372(9) Uani 1 1 d . . . . .
N8 N 0.9992(3) 0.7729(3) 0.8502(3) 0.0420(10) Uani 1 1 d . . . . .
N9 N 0.5901(3) 0.7848(2) 0.8216(3) 0.0373(9) Uani 1 1 d . . . . .
N10 N 0.7375(3) 0.8215(2) 0.8411(3) 0.0365(9) Uani 1 1 d . . . . .
N11 N 0.8316(3) 0.8765(2) 0.9154(3) 0.0367(9) Uani 1 1 d . . . . .
O1D O 0.9747(3) 0.7529(2) 0.5939(3) 0.0410(8) Uani 1 1 d . U . . .
N2D N 0.6790(11) 0.6085(6) 0.4420(10) 0.075(3) Uani 0.7 1 d D . P A 1
C4D C 0.7229(9) 0.6406(7) 0.4893(9) 0.056(3) Uani 0.7 1 d D . P A 1
H4D H 0.6937 0.7016 0.5077 0.067 Uiso 0.7 1 calc R U P A 1
C5D C 0.5928(10) 0.6671(11) 0.4140(11) 0.106(4) Uani 0.7 1 d D . P A 1
H5D1 H 0.5731 0.6313 0.3802 0.159 Uiso 0.7 1 calc R U P A 1
H5D2 H 0.6163 0.7230 0.3695 0.159 Uiso 0.7 1 calc R U P A 1
H5D3 H 0.5321 0.6857 0.4737 0.159 Uiso 0.7 1 calc R U P A 1
C6D C 0.7237(12) 0.5068(7) 0.4200(10) 0.094(4) Uani 0.7 1 d D . P A 1
H6D1 H 0.6870 0.4903 0.3863 0.141 Uiso 0.7 1 calc R U P A 1
H6D2 H 0.7139 0.4650 0.4824 0.141 Uiso 0.7 1 calc R U P A 1
H6D3 H 0.7985 0.5003 0.3775 0.141 Uiso 0.7 1 calc R U P A 1
O2D O 0.7971(9) 0.5971(8) 0.5101(11) 0.079(2) Uani 0.7 1 d D . P A 1
N2D' N 0.671(5) 0.637(4) 0.444(5) 0.181(8) Uani 0.199(8) 1 d D U P B 2
C4D' C 0.740(5) 0.649(4) 0.478(6) 0.181(8) Uani 0.199(8) 1 d D U P B 2
H4D' H 0.7376 0.7123 0.4789 0.217 Uiso 0.199(8) 1 calc R U P B 2
C5D' C 0.578(5) 0.717(4) 0.449(6) 0.181(8) Uani 0.199(8) 1 d D U P B 2
H5D4 H 0.5295 0.6975 0.4314 0.271 Uiso 0.199(8) 1 calc R U P B 2
H5D5 H 0.6039 0.7715 0.4020 0.271 Uiso 0.199(8) 1 calc R U P B 2
H5D6 H 0.5423 0.7345 0.5161 0.271 Uiso 0.199(8) 1 calc R U P B 2
C6D' C 0.700(5) 0.555(4) 0.388(4) 0.181(8) Uani 0.199(8) 1 d D U P B 2
H6D4 H 0.6426 0.5542 0.3698 0.271 Uiso 0.199(8) 1 calc R U P B 2
H6D5 H 0.7118 0.4965 0.4304 0.271 Uiso 0.199(8) 1 calc R U P B 2
H6D6 H 0.7638 0.5601 0.3279 0.271 Uiso 0.199(8) 1 calc R U P B 2
O2D' O 0.803(5) 0.596(5) 0.508(5) 0.181(8) Uani 0.199(8) 1 d D U P B 2
N2D" N 0.559(5) 0.652(6) 0.452(4) 0.181(8) Uani 0.101(8) 1 d D U P B 3
C4D" C 0.637(6) 0.576(6) 0.447(5) 0.181(8) Uani 0.101(8) 1 d D U P B 3
H4D" H 0.6245 0.5197 0.4404 0.217 Uiso 0.101(8) 1 calc R U P B 3
C5D" C 0.575(9) 0.746(6) 0.462(10) 0.181(8) Uani 0.101(8) 1 d D U P B 3
H5D7 H 0.5141 0.7940 0.4621 0.271 Uiso 0.101(8) 1 calc R U P B 3
H5D8 H 0.6379 0.7629 0.4058 0.271 Uiso 0.101(8) 1 calc R U P B 3
H5D9 H 0.5835 0.7411 0.5239 0.271 Uiso 0.101(8) 1 calc R U P B 3
C6D" C 0.456(6) 0.645(7) 0.451(6) 0.181(8) Uani 0.101(8) 1 d D U P B 3
H6D7 H 0.4058 0.7029 0.4678 0.271 Uiso 0.101(8) 1 calc R U P B 3
H6D8 H 0.4283 0.5926 0.5001 0.271 Uiso 0.101(8) 1 calc R U P B 3
H6D9 H 0.4684 0.6341 0.3851 0.271 Uiso 0.101(8) 1 calc R U P B 3
O2D" O 0.722(6) 0.572(7) 0.450(6) 0.181(8) Uani 0.101(8) 1 d D U P B 3
O3D O 0.8337(4) 1.2794(4) 0.8244(4) 0.0941(16) Uani 1 1 d . . . . .
Cl1 Cl 1.25134(11) 0.43309(10) 0.96233(11) 0.0566(4) Uani 1 1 d . . . . .
Cl2 Cl 1.17746(16) 0.29131(9) 0.88977(15) 0.0808(6) Uani 1 1 d . . . . .
Cl3 Cl 0.56613(12) 0.35899(9) 0.76409(13) 0.0611(4) Uani 1 1 d . . . . .
Cl4 Cl 0.40786(12) 0.53863(9) 0.71575(12) 0.0602(4) Uani 1 1 d . . . . .
Cl5 Cl 0.59457(15) 1.09438(11) 0.32859(13) 0.0709(5) Uani 1 1 d . . . . .
Cl6 Cl 0.74329(13) 1.22696(10) 0.31747(12) 0.0639(4) Uani 1 1 d . . . . .
Cl7 Cl 1.13559(12) 1.20701(10) 0.68842(14) 0.0689(5) Uani 1 1 d . . . . .
Cl8 Cl 1.14567(15) 1.07562(12) 0.88783(16) 0.0799(5) Uani 1 1 d . . . . .
Cl9 Cl 0.29612(10) 0.89554(9) 1.20507(11) 0.0588(4) Uani 1 1 d . . . . .
Cl10 Cl 0.45906(12) 0.94311(11) 1.27063(12) 0.0650(4) Uani 1 1 d . . . . .
Co1 Co 0.84910(5) 0.78660(4) 0.72229(5) 0.03600(18) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N8 1.276(6) . ?
C1 N1 1.391(6) . ?
C1 C2 1.489(6) . ?
C1D O1D 1.249(6) . ?
C1D N1D 1.310(6) . ?
C1D H1D 0.9300 . ?
C2 C3 1.368(7) . ?
C2 C7 1.379(7) . ?
C2D N1D 1.449(7) . ?
C2D H2D1 0.9600 . ?
C2D H2D2 0.9600 . ?
C2D H2D3 0.9600 . ?
C3 C4 1.400(7) . ?
C3 H3 0.9300 . ?
C3D N1D 1.464(6) . ?
C3D H3D1 0.9600 . ?
C3D H3D2 0.9600 . ?
C3D H3D3 0.9600 . ?
C4 C5 1.385(7) . ?
C4 Cl1 1.734(6) . ?
C5 C6 1.383(8) . ?
C5 Cl2 1.709(5) . ?
C6 C7 1.379(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.477(7) . ?
C7D O3D 1.225(8) . ?
C7D N3D 1.331(9) . ?
C7D H7D 0.9300 . ?
C8 N2 1.319(6) . ?
C8 N1 1.350(5) . ?
C8D N3D 1.465(11) . ?
C8D H8D1 0.9600 . ?
C8D H8D2 0.9600 . ?
C8D H8D3 0.9600 . ?
C9 N3 1.323(6) . ?
C9 N2 1.354(6) . ?
C9 C10 1.472(7) . ?
C10 C15 1.394(7) . ?
C10 C11 1.394(6) . ?
C11 C12 1.392(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(7) . ?
C12 Cl3 1.736(5) . ?
C13 C14 1.397(6) . ?
C13 Cl4 1.730(5) . ?
C14 C15 1.368(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.522(6) . ?
C16 N4 1.459(6) . ?
C16 N9 1.461(6) . ?
C16 N3 1.485(6) . ?
C17 N4 1.272(6) . ?
C17 N5 1.408(6) . ?
C17 C18 1.477(7) . ?
C18 C19 1.370(8) . ?
C18 C23 1.384(7) . ?
C19 C20 1.389(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.403(8) . ?
C20 Cl5 1.717(6) . ?
C21 C22 1.380(8) . ?
C21 Cl6 1.724(5) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.477(7) . ?
C24 N6 1.318(6) . ?
C24 N5 1.363(5) . ?
C25 N7 1.315(6) . ?
C25 N6 1.337(7) . ?
C25 C26 1.476(7) . ?
C26 C31 1.370(7) . ?
C26 C27 1.392(6) . ?
C27 C28 1.379(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.395(9) . ?
C28 Cl7 1.742(5) . ?
C29 C30 1.388(7) . ?
C29 Cl8 1.728(6) . ?
C30 C31 1.372(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.520(6) . ?
C32 N8 1.458(6) . ?
C32 N11 1.460(6) . ?
C32 N7 1.483(7) . ?
C33 N9 1.275(6) . ?
C33 N10 1.394(6) . ?
C33 C34 1.491(6) . ?
C34 C35 1.379(6) . ?
C34 C39 1.385(7) . ?
C35 C36 1.382(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.397(8) . ?
C36 Cl9 1.728(5) . ?
C37 C38 1.394(7) . ?
C37 Cl10 1.724(5) . ?
C38 C39 1.374(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.481(6) . ?
C40 N11 1.290(6) . ?
C40 N10 1.381(6) . ?
C074 N3D 1.437(11) . ?
C074 H07A 0.9600 . ?
C074 H07B 0.9600 . ?
C074 H07C 0.9600 . ?
N1 Co1 1.899(4) . ?
N3 Co1 1.859(4) . ?
N5 Co1 1.878(4) . ?
N7 Co1 1.857(4) . ?
N10 Co1 1.850(4) . ?
O1D Co1 2.012(3) . ?
N2D C4D 1.336(11) . ?
N2D C5D 1.457(12) . ?
N2D C6D 1.510(12) . ?
C4D O2D 1.200(10) . ?
C4D H4D 0.9300 . ?
C5D H5D1 0.9600 . ?
C5D H5D2 0.9600 . ?
C5D H5D3 0.9600 . ?
C6D H6D1 0.9600 . ?
C6D H6D2 0.9600 . ?
C6D H6D3 0.9600 . ?
N2D' C4D' 1.332(19) . ?
N2D' C6D' 1.494(19) . ?
N2D' C5D' 1.500(19) . ?
C4D' O2D' 1.19(2) . ?
C4D' H4D' 0.9300 . ?
C5D' H5D4 0.9600 . ?
C5D' H5D5 0.9600 . ?
C5D' H5D6 0.9600 . ?
C6D' H6D4 0.9600 . ?
C6D' H6D5 0.9600 . ?
C6D' H6D6 0.9600 . ?
N2D" C4D" 1.331(19) . ?
N2D" C6D" 1.498(19) . ?
N2D" C5D" 1.501(19) . ?
C4D" O2D" 1.21(2) . ?
C4D" H4D" 0.9300 . ?
C5D" H5D7 0.9600 . ?
C5D" H5D8 0.9600 . ?
C5D" H5D9 0.9600 . ?
C6D" H6D7 0.9600 . ?
C6D" H6D8 0.9600 . ?
C6D" H6D9 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N8 C1 N1 129.7(4) . . ?
N8 C1 C2 123.3(5) . . ?
N1 C1 C2 107.0(4) . . ?
O1D C1D N1D 122.4(5) . . ?
O1D C1D H1D 118.8 . . ?
N1D C1D H1D 118.8 . . ?
C3 C2 C7 122.5(4) . . ?
C3 C2 C1 130.7(4) . . ?
C7 C2 C1 106.7(4) . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 Cl1 120.7(4) . . ?
C3 C4 Cl1 118.6(4) . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 Cl2 118.8(4) . . ?
C4 C5 Cl2 119.7(4) . . ?
C7 C6 C5 117.5(5) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 C8 131.6(5) . . ?
C2 C7 C8 107.5(4) . . ?
O3D C7D N3D 123.7(8) . . ?
O3D C7D H7D 118.2 . . ?
N3D C7D H7D 118.2 . . ?
N2 C8 N1 129.1(5) . . ?
N2 C8 C7 122.6(4) . . ?
N1 C8 C7 108.2(4) . . ?
N3D C8D H8D1 109.5 . . ?
N3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
N3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
N3 C9 N2 127.1(4) . . ?
N3 C9 C10 109.0(4) . . ?
N2 C9 C10 123.8(4) . . ?
C15 C10 C11 121.2(5) . . ?
C15 C10 C9 107.7(4) . . ?
C11 C10 C9 131.1(5) . . ?
C12 C11 C10 117.0(5) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 Cl3 120.6(4) . . ?
C11 C12 Cl3 118.0(4) . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 Cl4 120.6(4) . . ?
C14 C13 Cl4 118.1(4) . . ?
C15 C14 C13 117.6(5) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C14 C15 C10 121.5(4) . . ?
C14 C15 C16 130.1(4) . . ?
C10 C15 C16 108.4(4) . . ?
N4 C16 N9 110.7(4) . . ?
N4 C16 N3 113.0(4) . . ?
N9 C16 N3 111.9(4) . . ?
N4 C16 C15 111.5(4) . . ?
N9 C16 C15 107.8(4) . . ?
N3 C16 C15 101.6(4) . . ?
N4 C17 N5 128.7(5) . . ?
N4 C17 C18 124.3(5) . . ?
N5 C17 C18 107.0(4) . . ?
C19 C18 C23 121.3(5) . . ?
C19 C18 C17 131.2(5) . . ?
C23 C18 C17 107.4(5) . . ?
C18 C19 C20 117.8(5) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 Cl5 118.4(4) . . ?
C21 C20 Cl5 121.0(4) . . ?
C22 C21 C20 121.3(5) . . ?
C22 C21 Cl6 118.5(4) . . ?
C20 C21 Cl6 120.2(5) . . ?
C21 C22 C23 117.0(5) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C22 C23 C18 121.9(5) . . ?
C22 C23 C24 130.7(5) . . ?
C18 C23 C24 107.4(4) . . ?
N6 C24 N5 128.8(5) . . ?
N6 C24 C23 122.7(4) . . ?
N5 C24 C23 108.4(4) . . ?
N7 C25 N6 128.4(5) . . ?
N7 C25 C26 109.0(5) . . ?
N6 C25 C26 122.6(4) . . ?
C31 C26 C27 121.9(5) . . ?
C31 C26 C25 107.6(4) . . ?
C27 C26 C25 130.4(5) . . ?
C28 C27 C26 116.4(5) . . ?
C28 C27 H27 121.8 . . ?
C26 C27 H27 121.8 . . ?
C27 C28 C29 121.8(5) . . ?
C27 C28 Cl7 117.9(5) . . ?
C29 C28 Cl7 120.3(5) . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 Cl8 117.9(5) . . ?
C28 C29 Cl8 121.3(4) . . ?
C31 C30 C29 117.3(6) . . ?
C31 C30 H30 121.3 . . ?
C29 C30 H30 121.3 . . ?
C26 C31 C30 121.9(5) . . ?
C26 C31 C32 108.7(5) . . ?
C30 C31 C32 129.4(5) . . ?
N8 C32 N11 109.1(4) . . ?
N8 C32 N7 114.7(4) . . ?
N11 C32 N7 111.0(4) . . ?
N8 C32 C31 111.1(4) . . ?
N11 C32 C31 109.2(3) . . ?
N7 C32 C31 101.4(4) . . ?
N9 C33 N10 131.1(4) . . ?
N9 C33 C34 123.4(4) . . ?
N10 C33 C34 105.5(4) . . ?
C35 C34 C39 120.8(5) . . ?
C35 C34 C33 131.1(5) . . ?
C39 C34 C33 108.1(4) . . ?
C34 C35 C36 118.1(5) . . ?
C34 C35 H35 121.0 . . ?
C36 C35 H35 121.0 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 Cl9 119.3(4) . . ?
C37 C36 Cl9 119.7(4) . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 Cl10 118.5(4) . . ?
C36 C37 Cl10 120.8(4) . . ?
C39 C38 C37 117.3(5) . . ?
C39 C38 H38 121.3 . . ?
C37 C38 H38 121.3 . . ?
C38 C39 C34 122.1(4) . . ?
C38 C39 C40 130.1(5) . . ?
C34 C39 C40 107.8(4) . . ?
N11 C40 N10 130.3(4) . . ?
N11 C40 C39 123.2(4) . . ?
N10 C40 C39 106.4(4) . . ?
N3D C074 H07A 109.5 . . ?
N3D C074 H07B 109.5 . . ?
H07A C074 H07B 109.5 . . ?
N3D C074 H07C 109.5 . . ?
H07A C074 H07C 109.5 . . ?
H07B C074 H07C 109.5 . . ?
C8 N1 C1 110.5(4) . . ?
C8 N1 Co1 123.5(4) . . ?
C1 N1 Co1 124.3(3) . . ?
C1D N1D C2D 121.6(5) . . ?
C1D N1D C3D 121.1(4) . . ?
C2D N1D C3D 117.3(4) . . ?
C8 N2 C9 117.2(4) . . ?
C9 N3 C16 111.6(4) . . ?
C9 N3 Co1 127.9(4) . . ?
C16 N3 Co1 118.2(3) . . ?
C7D N3D C074 118.8(7) . . ?
C7D N3D C8D 119.4(8) . . ?
C074 N3D C8D 121.2(8) . . ?
C17 N4 C16 118.0(4) . . ?
C24 N5 C17 109.8(4) . . ?
C24 N5 Co1 124.5(3) . . ?
C17 N5 Co1 124.4(3) . . ?
C24 N6 C25 117.1(4) . . ?
C25 N7 C32 111.0(4) . . ?
C25 N7 Co1 127.9(4) . . ?
C32 N7 Co1 118.7(3) . . ?
C1 N8 C32 117.7(4) . . ?
C33 N9 C16 119.1(4) . . ?
C40 N10 C33 112.1(4) . . ?
C40 N10 Co1 124.3(3) . . ?
C33 N10 Co1 123.6(3) . . ?
C40 N11 C32 119.5(4) . . ?
C1D O1D Co1 122.1(3) . . ?
C4D N2D C5D 122.4(10) . . ?
C4D N2D C6D 115.8(8) . . ?
C5D N2D C6D 121.9(10) . . ?
O2D C4D N2D 125.2(11) . . ?
O2D C4D H4D 117.4 . . ?
N2D C4D H4D 117.4 . . ?
N2D C5D H5D1 109.5 . . ?
N2D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
N2D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
N2D C6D H6D1 109.5 . . ?
N2D C6D H6D2 109.5 . . ?
H6D1 C6D H6D2 109.5 . . ?
N2D C6D H6D3 109.5 . . ?
H6D1 C6D H6D3 109.5 . . ?
H6D2 C6D H6D3 109.5 . . ?
C4D' N2D' C6D' 118(3) . . ?
C4D' N2D' C5D' 117(3) . . ?
C6D' N2D' C5D' 123(3) . . ?
O2D' C4D' N2D' 134(4) . . ?
O2D' C4D' H4D' 112.8 . . ?
N2D' C4D' H4D' 112.8 . . ?
N2D' C5D' H5D4 109.5 . . ?
N2D' C5D' H5D5 109.5 . . ?
H5D4 C5D' H5D5 109.5 . . ?
N2D' C5D' H5D6 109.5 . . ?
H5D4 C5D' H5D6 109.5 . . ?
H5D5 C5D' H5D6 109.5 . . ?
N2D' C6D' H6D4 109.5 . . ?
N2D' C6D' H6D5 109.5 . . ?
H6D4 C6D' H6D5 109.5 . . ?
N2D' C6D' H6D6 109.5 . . ?
H6D4 C6D' H6D6 109.5 . . ?
H6D5 C6D' H6D6 109.5 . . ?
C4D" N2D" C6D" 122(3) . . ?
C4D" N2D" C5D" 119(3) . . ?
C6D" N2D" C5D" 120(3) . . ?
O2D" C4D" N2D" 128(5) . . ?
O2D" C4D" H4D" 116.0 . . ?
N2D" C4D" H4D" 116.0 . . ?
N2D" C5D" H5D7 109.5 . . ?
N2D" C5D" H5D8 109.5 . . ?
H5D7 C5D" H5D8 109.5 . . ?
N2D" C5D" H5D9 109.5 . . ?
H5D7 C5D" H5D9 109.5 . . ?
H5D8 C5D" H5D9 109.5 . . ?
N2D" C6D" H6D7 109.5 . . ?
N2D" C6D" H6D8 109.5 . . ?
H6D7 C6D" H6D8 109.5 . . ?
N2D" C6D" H6D9 109.5 . . ?
H6D7 C6D" H6D9 109.5 . . ?
H6D8 C6D" H6D9 109.5 . . ?
N10 Co1 N7 86.84(16) . . ?
N10 Co1 N3 86.99(16) . . ?
N7 Co1 N3 173.82(16) . . ?
N10 Co1 N5 92.45(17) . . ?
N7 Co1 N5 89.12(17) . . ?
N3 Co1 N5 91.41(17) . . ?
N10 Co1 N1 92.65(17) . . ?
N7 Co1 N1 90.97(17) . . ?
N3 Co1 N1 89.05(17) . . ?
N5 Co1 N1 174.89(17) . . ?
N10 Co1 O1D 177.06(15) . . ?
N7 Co1 O1D 90.23(14) . . ?
N3 Co1 O1D 95.94(15) . . ?
N5 Co1 O1D 87.74(15) . . ?
N1 Co1 O1D 87.15(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C1 C2 C3 1.1(8) . . . . ?
N1 C1 C2 C3 -177.6(5) . . . . ?
N8 C1 C2 C7 179.1(5) . . . . ?
N1 C1 C2 C7 0.3(5) . . . . ?
C7 C2 C3 C4 1.9(7) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C4 Cl1 -178.5(4) . . . . ?
C3 C4 C5 C6 -1.4(8) . . . . ?
Cl1 C4 C5 C6 176.7(4) . . . . ?
C3 C4 C5 Cl2 179.5(4) . . . . ?
Cl1 C4 C5 Cl2 -2.4(7) . . . . ?
C4 C5 C6 C7 1.7(8) . . . . ?
Cl2 C5 C6 C7 -179.3(4) . . . . ?
C5 C6 C7 C2 -0.2(7) . . . . ?
C5 C6 C7 C8 -177.6(5) . . . . ?
C3 C2 C7 C6 -1.6(8) . . . . ?
C1 C2 C7 C6 -179.8(4) . . . . ?
C3 C2 C7 C8 176.3(4) . . . . ?
C1 C2 C7 C8 -1.8(5) . . . . ?
C6 C7 C8 N2 3.9(8) . . . . ?
C2 C7 C8 N2 -173.8(4) . . . . ?
C6 C7 C8 N1 -179.6(5) . . . . ?
C2 C7 C8 N1 2.8(5) . . . . ?
N3 C9 C10 C15 -4.3(5) . . . . ?
N2 C9 C10 C15 175.2(4) . . . . ?
N3 C9 C10 C11 173.8(5) . . . . ?
N2 C9 C10 C11 -6.7(8) . . . . ?
C15 C10 C11 C12 2.2(7) . . . . ?
C9 C10 C11 C12 -175.7(5) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C10 C11 C12 Cl3 179.5(4) . . . . ?
C11 C12 C13 C14 -1.9(8) . . . . ?
Cl3 C12 C13 C14 178.9(4) . . . . ?
C11 C12 C13 Cl4 176.4(4) . . . . ?
Cl3 C12 C13 Cl4 -2.8(7) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
Cl4 C13 C14 C15 -177.4(4) . . . . ?
C13 C14 C15 C10 1.6(8) . . . . ?
C13 C14 C15 C16 -179.4(5) . . . . ?
C11 C10 C15 C14 -3.3(8) . . . . ?
C9 C10 C15 C14 175.1(5) . . . . ?
C11 C10 C15 C16 177.6(4) . . . . ?
C9 C10 C15 C16 -4.1(5) . . . . ?
C14 C15 C16 N4 -48.5(7) . . . . ?
C10 C15 C16 N4 130.5(4) . . . . ?
C14 C15 C16 N9 73.1(7) . . . . ?
C10 C15 C16 N9 -107.9(5) . . . . ?
C14 C15 C16 N3 -169.2(5) . . . . ?
C10 C15 C16 N3 9.9(5) . . . . ?
N4 C17 C18 C19 -2.6(8) . . . . ?
N5 C17 C18 C19 179.8(5) . . . . ?
N4 C17 C18 C23 174.9(4) . . . . ?
N5 C17 C18 C23 -2.7(5) . . . . ?
C23 C18 C19 C20 -1.0(7) . . . . ?
C17 C18 C19 C20 176.2(5) . . . . ?
C18 C19 C20 C21 -1.6(8) . . . . ?
C18 C19 C20 Cl5 -179.3(4) . . . . ?
C19 C20 C21 C22 2.6(8) . . . . ?
Cl5 C20 C21 C22 -179.7(4) . . . . ?
C19 C20 C21 Cl6 -177.5(4) . . . . ?
Cl5 C20 C21 Cl6 0.2(6) . . . . ?
C20 C21 C22 C23 -1.0(7) . . . . ?
Cl6 C21 C22 C23 179.1(4) . . . . ?
C21 C22 C23 C18 -1.6(7) . . . . ?
C21 C22 C23 C24 -178.1(5) . . . . ?
C19 C18 C23 C22 2.6(7) . . . . ?
C17 C18 C23 C22 -175.1(4) . . . . ?
C19 C18 C23 C24 179.9(4) . . . . ?
C17 C18 C23 C24 2.1(5) . . . . ?
C22 C23 C24 N6 -1.1(8) . . . . ?
C18 C23 C24 N6 -178.0(4) . . . . ?
C22 C23 C24 N5 176.2(5) . . . . ?
C18 C23 C24 N5 -0.7(5) . . . . ?
N7 C25 C26 C31 -6.8(5) . . . . ?
N6 C25 C26 C31 171.3(4) . . . . ?
N7 C25 C26 C27 170.3(5) . . . . ?
N6 C25 C26 C27 -11.5(7) . . . . ?
C31 C26 C27 C28 1.5(7) . . . . ?
C25 C26 C27 C28 -175.3(5) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C26 C27 C28 Cl7 178.0(3) . . . . ?
C27 C28 C29 C30 -0.2(8) . . . . ?
Cl7 C28 C29 C30 -179.0(4) . . . . ?
C27 C28 C29 Cl8 -178.3(4) . . . . ?
Cl7 C28 C29 Cl8 3.0(7) . . . . ?
C28 C29 C30 C31 0.6(8) . . . . ?
Cl8 C29 C30 C31 178.7(4) . . . . ?
C27 C26 C31 C30 -1.1(7) . . . . ?
C25 C26 C31 C30 176.3(4) . . . . ?
C27 C26 C31 C32 179.4(4) . . . . ?
C25 C26 C31 C32 -3.1(5) . . . . ?
C29 C30 C31 C26 0.1(7) . . . . ?
C29 C30 C31 C32 179.4(5) . . . . ?
C26 C31 C32 N8 132.9(4) . . . . ?
C30 C31 C32 N8 -46.4(7) . . . . ?
C26 C31 C32 N11 -106.7(5) . . . . ?
C30 C31 C32 N11 74.0(6) . . . . ?
C26 C31 C32 N7 10.6(5) . . . . ?
C30 C31 C32 N7 -168.8(5) . . . . ?
N9 C33 C34 C35 0.5(7) . . . . ?
N10 C33 C34 C35 -177.6(4) . . . . ?
N9 C33 C34 C39 177.0(4) . . . . ?
N10 C33 C34 C39 -1.1(5) . . . . ?
C39 C34 C35 C36 1.0(6) . . . . ?
C33 C34 C35 C36 177.1(4) . . . . ?
C34 C35 C36 C37 -1.6(7) . . . . ?
C34 C35 C36 Cl9 179.4(3) . . . . ?
C35 C36 C37 C38 2.2(7) . . . . ?
Cl9 C36 C37 C38 -178.8(3) . . . . ?
C35 C36 C37 Cl10 -178.2(3) . . . . ?
Cl9 C36 C37 Cl10 0.8(6) . . . . ?
C36 C37 C38 C39 -1.9(6) . . . . ?
Cl10 C37 C38 C39 178.4(3) . . . . ?
C37 C38 C39 C34 1.3(6) . . . . ?
C37 C38 C39 C40 -179.2(4) . . . . ?
C35 C34 C39 C38 -0.8(6) . . . . ?
C33 C34 C39 C38 -177.8(4) . . . . ?
C35 C34 C39 C40 179.5(4) . . . . ?
C33 C34 C39 C40 2.6(5) . . . . ?
C38 C39 C40 N11 -2.9(7) . . . . ?
C34 C39 C40 N11 176.8(4) . . . . ?
C38 C39 C40 N10 177.2(4) . . . . ?
C34 C39 C40 N10 -3.1(5) . . . . ?
N2 C8 N1 C1 173.7(5) . . . . ?
C7 C8 N1 C1 -2.6(5) . . . . ?
N2 C8 N1 Co1 -20.4(7) . . . . ?
C7 C8 N1 Co1 163.3(3) . . . . ?
N8 C1 N1 C8 -177.2(5) . . . . ?
C2 C1 N1 C8 1.5(5) . . . . ?
N8 C1 N1 Co1 17.1(7) . . . . ?
C2 C1 N1 Co1 -164.3(3) . . . . ?
O1D C1D N1D C2D -2.5(8) . . . . ?
O1D C1D N1D C3D 175.5(5) . . . . ?
N1 C8 N2 C9 -4.3(7) . . . . ?
C7 C8 N2 C9 171.5(4) . . . . ?
N3 C9 N2 C8 18.4(7) . . . . ?
C10 C9 N2 C8 -161.0(4) . . . . ?
N2 C9 N3 C16 -168.2(4) . . . . ?
C10 C9 N3 C16 11.2(5) . . . . ?
N2 C9 N3 Co1 -5.8(7) . . . . ?
C10 C9 N3 Co1 173.7(3) . . . . ?
N4 C16 N3 C9 -132.5(4) . . . . ?
N9 C16 N3 C9 101.8(4) . . . . ?
C15 C16 N3 C9 -13.0(5) . . . . ?
N4 C16 N3 Co1 63.1(5) . . . . ?
N9 C16 N3 Co1 -62.6(4) . . . . ?
C15 C16 N3 Co1 -177.4(3) . . . . ?
O3D C7D N3D C074 1.3(14) . . . . ?
O3D C7D N3D C8D 172.5(9) . . . . ?
N5 C17 N4 C16 4.1(7) . . . . ?
C18 C17 N4 C16 -173.0(4) . . . . ?
N9 C16 N4 C17 82.2(5) . . . . ?
N3 C16 N4 C17 -44.1(6) . . . . ?
C15 C16 N4 C17 -157.8(4) . . . . ?
N6 C24 N5 C17 176.0(4) . . . . ?
C23 C24 N5 C17 -1.0(5) . . . . ?
N6 C24 N5 Co1 -16.6(7) . . . . ?
C23 C24 N5 Co1 166.3(3) . . . . ?
N4 C17 N5 C24 -175.2(5) . . . . ?
C18 C17 N5 C24 2.3(5) . . . . ?
N4 C17 N5 Co1 17.5(7) . . . . ?
C18 C17 N5 Co1 -165.1(3) . . . . ?
N5 C24 N6 C25 -3.4(7) . . . . ?
C23 C24 N6 C25 173.3(4) . . . . ?
N7 C25 N6 C24 13.3(7) . . . . ?
C26 C25 N6 C24 -164.5(4) . . . . ?
N6 C25 N7 C32 -163.8(4) . . . . ?
C26 C25 N7 C32 14.2(5) . . . . ?
N6 C25 N7 Co1 -1.7(7) . . . . ?
C26 C25 N7 Co1 176.3(3) . . . . ?
N8 C32 N7 C25 -135.1(4) . . . . ?
N11 C32 N7 C25 100.6(4) . . . . ?
C31 C32 N7 C25 -15.3(5) . . . . ?
N8 C32 N7 Co1 60.9(5) . . . . ?
N11 C32 N7 Co1 -63.3(4) . . . . ?
C31 C32 N7 Co1 -179.2(3) . . . . ?
N1 C1 N8 C32 0.5(8) . . . . ?
C2 C1 N8 C32 -178.0(4) . . . . ?
N11 C32 N8 C1 85.8(5) . . . . ?
N7 C32 N8 C1 -39.5(6) . . . . ?
C31 C32 N8 C1 -153.8(4) . . . . ?
N10 C33 N9 C16 4.4(7) . . . . ?
C34 C33 N9 C16 -173.3(4) . . . . ?
N4 C16 N9 C33 -101.6(5) . . . . ?
N3 C16 N9 C33 25.4(5) . . . . ?
C15 C16 N9 C33 136.3(4) . . . . ?
N11 C40 N10 C33 -177.4(4) . . . . ?
C39 C40 N10 C33 2.5(5) . . . . ?
N11 C40 N10 Co1 2.4(7) . . . . ?
C39 C40 N10 Co1 -177.7(3) . . . . ?
N9 C33 N10 C40 -178.9(5) . . . . ?
C34 C33 N10 C40 -0.9(5) . . . . ?
N9 C33 N10 Co1 1.3(7) . . . . ?
C34 C33 N10 Co1 179.3(3) . . . . ?
N10 C40 N11 C32 1.8(7) . . . . ?
C39 C40 N11 C32 -178.1(4) . . . . ?
N8 C32 N11 C40 -100.0(5) . . . . ?
N7 C32 N11 C40 27.3(5) . . . . ?
C31 C32 N11 C40 138.4(4) . . . . ?
N1D C1D O1D Co1 -178.0(3) . . . . ?
C5D N2D C4D O2D -176.5(14) . . . . ?
C6D N2D C4D O2D 4(2) . . . . ?
C6D' N2D' C4D' O2D' -32(13) . . . . ?
C5D' N2D' C4D' O2D' 158(9) . . . . ?
C6D" N2D" C4D" O2D" -178(4) . . . . ?
C5D" N2D" C4D" O2D" 1(3) . . . . ?
C40 N10 Co1 N7 -25.9(4) . . . . ?
C33 N10 Co1 N7 153.9(4) . . . . ?
C40 N10 Co1 N3 153.9(4) . . . . ?
C33 N10 Co1 N3 -26.4(3) . . . . ?
C40 N10 Co1 N5 -114.9(4) . . . . ?
C33 N10 Co1 N5 64.9(3) . . . . ?
C40 N10 Co1 N1 65.0(4) . . . . ?
C33 N10 Co1 N1 -115.3(3) . . . . ?
C25 N7 Co1 N10 -105.4(4) . . . . ?
C32 N7 Co1 N10 55.5(3) . . . . ?
C25 N7 Co1 N5 -12.9(4) . . . . ?
C32 N7 Co1 N5 148.0(3) . . . . ?
C25 N7 Co1 N1 162.0(4) . . . . ?
C32 N7 Co1 N1 -37.1(3) . . . . ?
C25 N7 Co1 O1D 74.9(4) . . . . ?
C32 N7 Co1 O1D -124.2(3) . . . . ?
C9 N3 Co1 N10 -105.8(4) . . . . ?
C16 N3 Co1 N10 55.7(3) . . . . ?
C9 N3 Co1 N5 161.8(4) . . . . ?
C16 N3 Co1 N5 -36.7(3) . . . . ?
C9 N3 Co1 N1 -13.1(4) . . . . ?
C16 N3 Co1 N1 148.4(3) . . . . ?
C9 N3 Co1 O1D 74.0(4) . . . . ?
C16 N3 Co1 O1D -124.6(3) . . . . ?
C24 N5 Co1 N10 107.3(4) . . . . ?
C17 N5 Co1 N10 -87.2(4) . . . . ?
C24 N5 Co1 N7 20.5(4) . . . . ?
C17 N5 Co1 N7 -174.0(4) . . . . ?
C24 N5 Co1 N3 -165.7(4) . . . . ?
C17 N5 Co1 N3 -0.1(4) . . . . ?
C24 N5 Co1 O1D -69.8(4) . . . . ?
C17 N5 Co1 O1D 95.8(4) . . . . ?
C8 N1 Co1 N10 111.1(4) . . . . ?
C1 N1 Co1 N10 -84.9(4) . . . . ?
C8 N1 Co1 N7 -162.0(4) . . . . ?
C1 N1 Co1 N7 2.0(4) . . . . ?
C8 N1 Co1 N3 24.2(4) . . . . ?
C1 N1 Co1 N3 -171.8(4) . . . . ?
C8 N1 Co1 O1D -71.8(4) . . . . ?
C1 N1 Co1 O1D 92.2(4) . . . . ?

_refine_diff_density_max         1.000
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-4

