# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_AACR1_174_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2060291'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT906_mo_AACR1_174_1_0m_a 
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.959 Check 
RESPONSE: The large K value is only for the lowest intensity group
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Cl Co N4 O5'
_chemical_formula_weight         416.70

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.8928(7)
_cell_length_b                   19.9184(17)
_cell_length_c                   10.8042(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.081(3)
_cell_angle_gamma                90
_cell_volume                     1632.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      28.34

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.7030. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38925
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4102
_reflns_number_gt                3308
_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       'SAINT V8.35A (?, 2016)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_structure_solution    'SAINT V8.35A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_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)+(0.0526P)²+1.8827P] 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         4102
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Co1 Co 0.37686(4) 0.30874(2) 0.58824(3) 0.01527(9) Uani 1 1 d . . . . .
C1 C 0.4033(3) 0.21099(12) 0.4174(2) 0.0174(4) Uani 1 1 d . . . . .
O1 O 0.2947(2) 0.25651(8) 0.43538(16) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.5700(3) 0.24379(10) 0.63648(19) 0.0180(4) Uani 1 1 d . . . . .
H1A H 0.6738 0.2655 0.6708 0.022 Uiso 1 1 calc R U . . .
H1B H 0.5515 0.2149 0.6967 0.022 Uiso 1 1 calc R U . . .
Cl1 Cl 0.03053(8) 0.41489(3) 0.24145(6) 0.02571(14) Uani 1 1 d . . . . .
C2 C 0.5783(3) 0.20626(13) 0.5203(2) 0.0215(5) Uani 1 1 d . . . . .
H2C H 0.6062 0.1586 0.5429 0.026 Uiso 1 1 calc R U . . .
H2D H 0.6731 0.2250 0.4868 0.026 Uiso 1 1 calc R U . . .
O2 O 0.3738(2) 0.17569(9) 0.32023(17) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.1612(2) 0.36178(10) 0.53536(19) 0.0177(4) Uani 1 1 d . . . . .
H2A H 0.1633 0.3953 0.5929 0.021 Uiso 1 1 calc R U . . .
H2B H 0.1496 0.3804 0.4565 0.021 Uiso 1 1 calc R U . . .
O3 O 0.2474(2) 0.25354(8) 0.67229(17) 0.0196(3) Uani 1 1 d . . . . .
C3 C 0.0776(3) 0.25720(12) 0.6231(2) 0.0189(4) Uani 1 1 d . . . . .
N3 N 0.4721(2) 0.36397(10) 0.73810(18) 0.0168(4) Uani 1 1 d . . . . .
N4 N 0.5100(2) 0.36890(10) 0.51075(19) 0.0165(4) Uani 1 1 d . . . . .
O4 O -0.0283(2) 0.21765(9) 0.64634(18) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.0130(3) 0.31510(12) 0.5306(2) 0.0202(5) Uani 1 1 d . . . . .
H4A H -0.0347 0.2976 0.4420 0.024 Uiso 1 1 calc R U . . .
H4B H -0.0828 0.3393 0.5548 0.024 Uiso 1 1 calc R U . . .
O5 O 0.5946(3) 0.07010(13) 0.2628(2) 0.0323(5) Uani 1 1 d . . . . .
H5B H 0.563(5) 0.036(2) 0.276(4) 0.042(11) Uiso 1 1 d . . . . .
H5A H 0.525(6) 0.095(2) 0.288(5) 0.075(16) Uiso 1 1 d . . . . .
C5 C 0.4483(3) 0.35442(13) 0.8544(2) 0.0221(5) Uani 1 1 d . . . . .
H5 H 0.3744 0.3188 0.8664 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5289(4) 0.39525(14) 0.9589(3) 0.0275(5) Uani 1 1 d . . . . .
H6 H 0.5117 0.3871 1.0412 0.033 Uiso 1 1 calc R U . . .
C7 C 0.6346(4) 0.44792(13) 0.9409(2) 0.0266(5) Uani 1 1 d . . . . .
H7 H 0.6905 0.4764 1.0109 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6580(3) 0.45871(13) 0.8199(2) 0.0222(5) Uani 1 1 d . . . . .
H8 H 0.7279 0.4951 0.8051 0.027 Uiso 1 1 calc R U . . .
C9 C 0.5770(3) 0.41505(11) 0.7206(2) 0.0172(4) Uani 1 1 d . . . . .
C10 C 0.6003(3) 0.41745(11) 0.5907(2) 0.0166(4) Uani 1 1 d . . . . .
C11 C 0.7079(3) 0.46313(12) 0.5500(2) 0.0204(5) Uani 1 1 d . . . . .
H11 H 0.7678 0.4975 0.6061 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7258(3) 0.45751(12) 0.4266(2) 0.0219(5) Uani 1 1 d . . . . .
H12 H 0.8015 0.4871 0.3980 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6320(3) 0.40824(13) 0.3447(2) 0.0232(5) Uani 1 1 d . . . . .
H13 H 0.6431 0.4036 0.2598 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5219(3) 0.36594(12) 0.3891(2) 0.0209(5) Uani 1 1 d . . . . .
H14 H 0.4528 0.3339 0.3318 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.8954(17) . ?
Co1 O1 1.9071(17) . ?
Co1 N3 1.929(2) . ?
Co1 N4 1.931(2) . ?
Co1 N2 1.9495(19) . ?
Co1 N1 1.957(2) . ?
C1 O2 1.231(3) . ?
C1 O1 1.299(3) . ?
C1 C2 1.517(3) . ?
N1 C2 1.478(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
N2 C4 1.484(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
O3 C3 1.300(3) . ?
C3 O4 1.224(3) . ?
C3 C4 1.518(3) . ?
N3 C5 1.335(3) . ?
N3 C9 1.358(3) . ?
N4 C14 1.344(3) . ?
N4 C10 1.359(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 H5B 0.75(4) . ?
O5 H5A 0.84(5) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.465(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 89.96(7) . . ?
O3 Co1 N3 93.73(8) . . ?
O1 Co1 N3 176.15(8) . . ?
O3 Co1 N4 176.56(8) . . ?
O1 Co1 N4 93.35(8) . . ?
N3 Co1 N4 82.98(8) . . ?
O3 Co1 N2 84.94(8) . . ?
O1 Co1 N2 88.97(8) . . ?
N3 Co1 N2 92.43(8) . . ?
N4 Co1 N2 94.16(8) . . ?
O3 Co1 N1 88.43(8) . . ?
O1 Co1 N1 85.58(8) . . ?
N3 Co1 N1 93.43(8) . . ?
N4 Co1 N1 92.76(8) . . ?
N2 Co1 N1 171.42(8) . . ?
O2 C1 O1 123.3(2) . . ?
O2 C1 C2 120.6(2) . . ?
O1 C1 C2 116.0(2) . . ?
C1 O1 Co1 115.48(15) . . ?
C2 N1 Co1 108.82(15) . . ?
C2 N1 H1A 109.9 . . ?
Co1 N1 H1A 109.9 . . ?
C2 N1 H1B 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
N1 C2 C1 110.24(19) . . ?
N1 C2 H2C 109.6 . . ?
C1 C2 H2C 109.6 . . ?
N1 C2 H2D 109.6 . . ?
C1 C2 H2D 109.6 . . ?
H2C C2 H2D 108.1 . . ?
C4 N2 Co1 106.65(14) . . ?
C4 N2 H2A 110.4 . . ?
Co1 N2 H2A 110.4 . . ?
C4 N2 H2B 110.4 . . ?
Co1 N2 H2B 110.4 . . ?
H2A N2 H2B 108.6 . . ?
C3 O3 Co1 113.77(15) . . ?
O4 C3 O3 124.4(2) . . ?
O4 C3 C4 120.0(2) . . ?
O3 C3 C4 115.6(2) . . ?
C5 N3 C9 119.2(2) . . ?
C5 N3 Co1 125.82(17) . . ?
C9 N3 Co1 114.89(15) . . ?
C14 N4 C10 119.1(2) . . ?
C14 N4 Co1 126.18(17) . . ?
C10 N4 Co1 114.72(16) . . ?
N2 C4 C3 109.58(19) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
H5B O5 H5A 101(4) . . ?
N3 C5 C6 121.8(2) . . ?
N3 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N3 C9 C8 121.9(2) . . ?
N3 C9 C10 113.7(2) . . ?
C8 C9 C10 124.4(2) . . ?
N4 C10 C11 121.4(2) . . ?
N4 C10 C9 113.7(2) . . ?
C11 C10 C9 124.9(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N4 C14 C13 122.1(2) . . ?
N4 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_mo_SGS_ACR_163_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2060293'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_STRVA01_mo_SGS_ACR_163_0ma_a 
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: this is due to an inversion twin
;
_vrf_PLAT244_mo_SGS_ACR_163_0ma_a 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         N5 Check 
RESPONSE: The assignment of atoms are correct, which was established 
by other chemical means
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 Co N5 O7'
_chemical_formula_weight         425.25

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.4922(7)
_cell_length_b                   10.5900(7)
_cell_length_c                   15.1072(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1678.60(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      3.047
_cell_measurement_theta_max      34.294

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0725 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.8048. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59151
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         34.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7083
_reflns_number_gt                6212
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.35A (?, 2016)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'MERCURY CSD 3.8'
_computing_publication_material  'MERCURY CSD 3.8'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.1281P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.426(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7083
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47560(16) 0.4806(2) 0.57403(10) 0.0294(3) Uani 1 1 d . . . . .
H1A H 0.5415 0.4300 0.5631 0.035 Uiso 1 1 calc R U . . .
H1B H 0.5049 0.5578 0.5851 0.035 Uiso 1 1 calc R U . . .
O1 O 0.23082(13) 0.50349(15) 0.55988(8) 0.0273(3) Uani 1 1 d . . . . .
Co1 Co 0.35977(2) 0.48327(2) 0.47340(2) 0.02381(6) Uani 1 1 d . . . . .
C1 C 0.4013(2) 0.4330(2) 0.65011(13) 0.0355(4) Uani 1 1 d . . . . .
H1C H 0.4354 0.4673 0.7047 0.043 Uiso 1 1 calc R U . . .
H1D H 0.4071 0.3417 0.6528 0.043 Uiso 1 1 calc R U . . .
O3 O 0.34238(15) 0.30615(13) 0.48159(10) 0.0323(3) Uani 1 1 d . . . . .
C3 C 0.2393(2) 0.2619(2) 0.44566(14) 0.0338(4) Uani 1 1 d . . . . .
N3 N 0.49729(17) 0.4691(2) 0.38942(10) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.18963(17) 0.47161(19) 0.70202(9) 0.0420(4) Uani 1 1 d . . . . .
C2 C 0.2639(2) 0.4724(2) 0.63943(11) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.22648(16) 0.4762(2) 0.38463(10) 0.0279(3) Uani 1 1 d . . . . .
H2A H 0.1731 0.5408 0.3915 0.034 Uiso 1 1 calc R U . . .
H2B H 0.2603 0.4806 0.3307 0.034 Uiso 1 1 calc R U . . .
O4 O 0.2075(2) 0.15126(18) 0.45098(15) 0.0553(5) Uani 1 1 d . . . . .
C4 C 0.1579(2) 0.3562(2) 0.39560(15) 0.0379(5) Uani 1 1 d . . . . .
H4A H 0.1364 0.3221 0.3379 0.045 Uiso 1 1 calc R U . . .
H4B H 0.0793 0.3708 0.4277 0.045 Uiso 1 1 calc R U . . .
N4 N 0.38276(18) 0.65991(17) 0.45497(10) 0.0311(4) Uani 1 1 d . . . . .
O6 O -0.0286(2) 0.5928(2) 0.34211(14) 0.0567(5) Uani 1 1 d . . . . .
C6 C 0.6550(3) 0.3597(4) 0.30636(17) 0.0575(8) Uani 1 1 d . . . . .
H6 H 0.6899 0.2837 0.2872 0.069 Uiso 1 1 calc R U . . .
O5 O 0.0819(3) 0.7546(3) 0.3769(2) 0.0818(9) Uani 1 1 d . . . . .
N5 N -0.0151(2) 0.7087(2) 0.34351(12) 0.0424(5) Uani 1 1 d . . . . .
C5 C 0.5512(3) 0.3612(3) 0.36179(15) 0.0435(6) Uani 1 1 d . . . . .
H5 H 0.5171 0.2848 0.3808 0.052 Uiso 1 1 calc R U . . .
O7 O -0.1008(2) 0.7791(2) 0.31480(15) 0.0600(6) Uani 1 1 d . . . . .
C7 C 0.7064(3) 0.4738(5) 0.27966(18) 0.0673(10) Uani 1 1 d . . . . .
H7 H 0.7771 0.4752 0.2425 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5466(3) 0.5805(3) 0.36277(14) 0.0396(5) Uani 1 1 d . . . . .
C8 C 0.6528(3) 0.5850(4) 0.30815(18) 0.0598(9) Uani 1 1 d . . . . .
H8 H 0.6872 0.6622 0.2910 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4792(2) 0.6898(2) 0.39877(14) 0.0371(5) Uani 1 1 d . . . . .
C12 C 0.4353(4) 0.9088(3) 0.41909(19) 0.0559(8) Uani 1 1 d . . . . .
H12 H 0.4541 0.9932 0.4081 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3371(3) 0.8774(2) 0.47389(18) 0.0495(7) Uani 1 1 d . . . . .
H13 H 0.2872 0.9401 0.4996 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3122(3) 0.7514(2) 0.49101(15) 0.0369(5) Uani 1 1 d . . . . .
H14 H 0.2450 0.7300 0.5283 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5066(3) 0.8147(3) 0.38010(18) 0.0531(8) Uani 1 1 d . . . . .
H11 H 0.5726 0.8351 0.3416 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.477(3) . ?
N1 Co1 1.9465(15) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
O1 C2 1.293(2) . ?
O1 Co1 1.8930(13) . ?
Co1 O3 1.8886(15) . ?
Co1 N4 1.9066(18) . ?
Co1 N3 1.9271(17) . ?
Co1 N2 1.9391(15) . ?
C1 C2 1.510(3) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
O3 C3 1.298(3) . ?
C3 O4 1.220(3) . ?
C3 C4 1.516(3) . ?
N3 C5 1.342(4) . ?
N3 C9 1.350(3) . ?
O2 C2 1.225(2) . ?
N2 C4 1.470(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N4 C14 1.335(3) . ?
N4 C10 1.358(3) . ?
O6 N5 1.236(3) . ?
C6 C5 1.374(4) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
O5 N5 1.236(3) . ?
N5 O7 1.246(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9300 . ?
C9 C8 1.387(4) . ?
C9 C10 1.461(4) . ?
C8 H8 0.9300 . ?
C10 C11 1.383(4) . ?
C12 C13 1.363(5) . ?
C12 C11 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C11 H11 0.9300 . ?

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 Co1 106.46(13) . . ?
C1 N1 H1A 110.4 . . ?
Co1 N1 H1A 110.4 . . ?
C1 N1 H1B 110.4 . . ?
Co1 N1 H1B 110.4 . . ?
H1A N1 H1B 108.6 . . ?
C2 O1 Co1 114.88(13) . . ?
O3 Co1 O1 89.89(7) . . ?
O3 Co1 N4 175.03(7) . . ?
O1 Co1 N4 94.60(7) . . ?
O3 Co1 N3 92.19(9) . . ?
O1 Co1 N3 176.65(8) . . ?
N4 Co1 N3 83.43(10) . . ?
O3 Co1 N2 86.40(8) . . ?
O1 Co1 N2 88.06(6) . . ?
N4 Co1 N2 91.62(8) . . ?
N3 Co1 N2 94.68(7) . . ?
O3 Co1 N1 89.69(8) . . ?
O1 Co1 N1 84.77(6) . . ?
N4 Co1 N1 92.84(8) . . ?
N3 Co1 N1 92.61(7) . . ?
N2 Co1 N1 171.84(7) . . ?
N1 C1 C2 109.06(16) . . ?
N1 C1 H1C 109.9 . . ?
C2 C1 H1C 109.9 . . ?
N1 C1 H1D 109.9 . . ?
C2 C1 H1D 109.9 . . ?
H1C C1 H1D 108.3 . . ?
C3 O3 Co1 114.32(14) . . ?
O4 C3 O3 123.1(2) . . ?
O4 C3 C4 120.8(2) . . ?
O3 C3 C4 116.09(19) . . ?
C5 N3 C9 119.3(2) . . ?
C5 N3 Co1 125.9(2) . . ?
C9 N3 Co1 114.54(19) . . ?
O2 C2 O1 123.25(19) . . ?
O2 C2 C1 121.53(16) . . ?
O1 C2 C1 115.19(17) . . ?
C4 N2 Co1 107.96(13) . . ?
C4 N2 H2A 110.1 . . ?
Co1 N2 H2A 110.1 . . ?
C4 N2 H2B 110.1 . . ?
Co1 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
N2 C4 C3 110.53(18) . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C14 N4 C10 119.9(2) . . ?
C14 N4 Co1 125.59(16) . . ?
C10 N4 Co1 114.47(17) . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
O6 N5 O5 119.5(3) . . ?
O6 N5 O7 120.4(3) . . ?
O5 N5 O7 120.1(3) . . ?
N3 C5 C6 122.3(3) . . ?
N3 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
N3 C9 C8 121.0(3) . . ?
N3 C9 C10 113.3(2) . . ?
C8 C9 C10 125.7(3) . . ?
C7 C8 C9 119.1(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N4 C10 C11 120.4(3) . . ?
N4 C10 C9 114.1(2) . . ?
C11 C10 C9 125.5(3) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N4 C14 C13 121.2(3) . . ?
N4 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_cu_sgs_acr_136_2_lt_0m_b_sq
_database_code_depnum_ccdc_archive 'CCDC 2062820'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_cu_sgs_acr_136_2_lt_0m_b_sq 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check 
RESPONSE: RESPONSE: The assignment of the carbon atom is correct and this alert 
is generated because of the disiordred solvent molecules
;
_vrf_PLAT244_cu_sgs_acr_136_2_lt_0m_b_sq 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C45 Check 
RESPONSE: The assignment of atoms are correct, which was established 
by other chemical means and and this alert is generated because 
of the disordred solvent molecules
;
_vrf_PLAT260_cu_sgs_acr_136_2_lt_0m_b_sq 
;
PROBLEM: Large Average Ueq of Residue Including       Cl4      0.229 Check 
RESPONSE: The assignment of atoms are correct, which was established 
by other chemical means
;
_vrf_PLAT341_cu_sgs_acr_136_2_lt_0m_b_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0139 Ang.  
RESPONSE: We treid different crystals and the crystals were weakly diffracting 
and the disordered solvent molecules were removed using SQUEEZE.  
;
_vrf_PLAT420_cu_sgs_acr_136_2_lt_0m_b_sq 
;
PROBLEM: D-H Without Acceptor       N2       --H2B      .     Please Check 
RESPONSE: There is no suitable acceptor close to the H atoms, 
probably due to SQUEEZE
;
_vrf_PLAT911_cu_sgs_acr_136_2_lt_0m_b_sq 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These low angle reflections are probably missing due to the beamstop
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H67 Cl2 Co2 N9 O8'
_chemical_formula_weight         1062.84

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'
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'
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'

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

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

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

_cell_length_a                   21.1914(10)
_cell_length_b                   24.4687(11)
_cell_length_c                   11.0348(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.193(2)
_cell_angle_gamma                90
_cell_volume                     5712.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      77.96
_cell_measurement_theta_max      2.76

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.843
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1380 before and 0.0932 after correction. The Ratio of minimum to maximum transmission is 0.7356. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44343
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.761
_diffrn_reflns_theta_max         79.325
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12007
_reflns_number_gt                9007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'SAINT V8.35A (?, 2016)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_structure_solution    'SAINT V8.35A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²+2.8278P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.125(9)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         12007
_refine_ls_number_parameters     616
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20409(6) 0.45930(4) 0.49368(10) 0.0365(3) Uani 1 1 d . . . . .
Co2 Co 0.29385(6) 0.54629(4) 1.00140(10) 0.0385(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0000 0.27757(13) 1.0000 0.0623(10) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 0.51541(12) 1.0000 0.0629(7) Uani 1 2 d S T P . .
Cl3 Cl 0.5000 0.72710(13) 0.5000 0.0577(9) Uani 1 2 d S T P . .
Cl4 Cl 0.5000 0.5967(4) 0.5000 0.229(6) Uani 1 2 d S T P . .
O1 O 0.2633(3) 0.4838(3) 0.3808(5) 0.0441(13) Uani 1 1 d . . . . .
O2 O 0.3613(3) 0.4728(3) 0.3281(6) 0.0612(18) Uani 1 1 d . . . . .
O3 O 0.2327(3) 0.5122(2) 0.6088(5) 0.0421(12) Uani 1 1 d . . . . .
O4 O 0.2170(3) 0.5985(2) 0.6627(5) 0.0530(15) Uani 1 1 d . . . . .
O5 O 0.2658(3) 0.4944(3) 0.8825(5) 0.0477(14) Uani 1 1 d . . . . .
O6 O 0.2741(3) 0.4099(3) 0.8190(5) 0.0544(16) Uani 1 1 d . . . . .
O7 O 0.2351(3) 0.5185(3) 1.1071(5) 0.0488(14) Uani 1 1 d . . . . .
O8 O 0.1390(3) 0.5304(4) 1.1725(6) 0.064(2) Uani 1 1 d . . . . .
N1 N 0.2731(3) 0.4131(3) 0.5591(6) 0.0402(15) Uani 1 1 d . . . . .
H1A H 0.2726 0.4114 0.6414 0.048 Uiso 1 1 calc R U . . .
H1B H 0.2688 0.3786 0.5290 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1436(4) 0.5155(3) 0.4326(6) 0.0436(15) Uani 1 1 d . . . . .
H2A H 0.1390 0.5140 0.3502 0.052 Uiso 1 1 calc R U . . .
H2B H 0.1052 0.5098 0.4633 0.052 Uiso 1 1 calc R U . . .
N3 N 0.1469(3) 0.4257(3) 0.6019(6) 0.0395(14) Uani 1 1 d . . . . .
N4 N 0.1685(3) 0.4061(3) 0.3807(6) 0.0394(14) Uani 1 1 d . . . . .
N5 N 0.3536(4) 0.4910(3) 1.0564(6) 0.0437(15) Uani 1 1 d . . . . .
H5E H 0.3936 0.5027 1.0452 0.052 Uiso 1 1 calc R U . . .
H5F H 0.3501 0.4848 1.1371 0.052 Uiso 1 1 calc R U . . .
N6 N 0.2267(3) 0.5957(3) 0.9419(6) 0.0423(15) Uani 1 1 d . . . . .
H6E H 0.2402 0.6309 0.9497 0.051 Uiso 1 1 calc R U . . .
H6F H 0.2172 0.5891 0.8618 0.051 Uiso 1 1 calc R U . . .
N7 N 0.3299(4) 0.5979(3) 1.1191(6) 0.0427(16) Uani 1 1 d . . . . .
N8 N 0.3521(3) 0.5814(3) 0.8962(6) 0.0385(14) Uani 1 1 d . . . . .
N9 N 0.2478(4) 0.2908(3) 0.4835(8) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.3194(4) 0.4665(4) 0.4005(7) 0.0440(18) Uani 1 1 d . . . . .
C2 C 0.3341(4) 0.4378(3) 0.5225(7) 0.0437(16) Uani 1 1 d . . . . .
H2 H 0.3452 0.4672 0.5829 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3882(4) 0.3982(4) 0.5290(7) 0.0519(17) Uani 1 1 d . . . . .
H3A H 0.4230 0.4134 0.4832 0.062 Uiso 1 1 calc R U . . .
H3B H 0.3743 0.3637 0.4889 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4138(5) 0.3852(5) 0.6596(9) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.3774 0.3775 0.7109 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4492(6) 0.4346(5) 0.7100(10) 0.085(3) Uani 1 1 d . . . . .
H5A H 0.4624 0.4282 0.7953 0.128 Uiso 1 1 calc R U . . .
H5B H 0.4216 0.4667 0.7038 0.128 Uiso 1 1 calc R U . . .
H5C H 0.4866 0.4409 0.6634 0.128 Uiso 1 1 calc R U . . .
C6 C 0.4574(6) 0.3362(5) 0.6637(12) 0.091(4) Uani 1 1 d . . . . .
H6A H 0.4726 0.3292 0.7478 0.137 Uiso 1 1 calc R U . . .
H6B H 0.4935 0.3435 0.6143 0.137 Uiso 1 1 calc R U . . .
H6C H 0.4344 0.3041 0.6316 0.137 Uiso 1 1 calc R U . . .
C7 C 0.2081(4) 0.5610(3) 0.5913(7) 0.0432(17) Uani 1 1 d . . . . .
C8 C 0.1685(4) 0.5684(3) 0.4712(7) 0.0464(17) Uani 1 1 d . . . . .
H8 H 0.1986 0.5798 0.4092 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1185(4) 0.6119(3) 0.4723(8) 0.0559(18) Uani 1 1 d . . . . .
H9A H 0.0972 0.6095 0.5497 0.067 Uiso 1 1 calc R U . . .
H9B H 0.0865 0.6047 0.4055 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1436(5) 0.6698(4) 0.4586(8) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.1858 0.6724 0.5037 0.077 Uiso 1 1 calc R U . . .
C11 C 0.1518(7) 0.6836(5) 0.3286(10) 0.086(4) Uani 1 1 d . . . . .
H11A H 0.1660 0.7215 0.3224 0.129 Uiso 1 1 calc R U . . .
H11B H 0.1114 0.6790 0.2821 0.129 Uiso 1 1 calc R U . . .
H11C H 0.1834 0.6592 0.2960 0.129 Uiso 1 1 calc R U . . .
C12 C 0.0993(8) 0.7101(5) 0.5140(12) 0.100(4) Uani 1 1 d . . . . .
H12A H 0.1203 0.7456 0.5238 0.151 Uiso 1 1 calc R U . . .
H12B H 0.0878 0.6966 0.5934 0.151 Uiso 1 1 calc R U . . .
H12C H 0.0610 0.7141 0.4605 0.151 Uiso 1 1 calc R U . . .
C13 C 0.1416(4) 0.4396(4) 0.7180(7) 0.0449(19) Uani 1 1 d . . . . .
H13 H 0.1655 0.4694 0.7513 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1009(5) 0.4108(5) 0.7917(9) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.0957 0.4218 0.8731 0.072 Uiso 1 1 calc R U . . .
C15 C 0.0695(5) 0.3673(5) 0.7439(9) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.0423 0.3474 0.7934 0.071 Uiso 1 1 calc R U . . .
C16 C 0.0755(5) 0.3505(4) 0.6245(8) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.0533 0.3196 0.5921 0.060 Uiso 1 1 calc R U . . .
C17 C 0.1156(4) 0.3813(3) 0.5542(7) 0.0405(17) Uani 1 1 d . . . . .
C18 C 0.1250(4) 0.3724(4) 0.4246(8) 0.0423(18) Uani 1 1 d . . . . .
C19 C 0.0951(4) 0.3325(4) 0.3562(8) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.0669 0.3077 0.3916 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1068(5) 0.3290(4) 0.2332(8) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.0869 0.3018 0.1830 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1483(5) 0.3662(5) 0.1861(8) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.1549 0.3663 0.1016 0.068 Uiso 1 1 calc R U . . .
C22 C 0.1796(5) 0.4025(4) 0.2613(8) 0.049(2) Uani 1 1 d . . . . .
H22 H 0.2102 0.4260 0.2291 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2890(5) 0.4480(4) 0.8896(7) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.3411(4) 0.4383(3) 0.9863(7) 0.0480(18) Uani 1 1 d . . . . .
H24 H 0.3804 0.4286 0.9450 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3243(4) 0.3905(3) 1.0668(7) 0.0517(17) Uani 1 1 d . . . . .
H25A H 0.3005 0.3634 1.0158 0.062 Uiso 1 1 calc R U . . .
H25B H 0.2955 0.4040 1.1278 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3795(5) 0.3612(4) 1.1337(8) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.4052 0.3887 1.1819 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3527(6) 0.3210(4) 1.2194(9) 0.073(3) Uani 1 1 d . . . . .
H27A H 0.3871 0.3002 1.2604 0.110 Uiso 1 1 calc R U . . .
H27B H 0.3241 0.2960 1.1740 0.110 Uiso 1 1 calc R U . . .
H27C H 0.3292 0.3407 1.2800 0.110 Uiso 1 1 calc R U . . .
C28 C 0.4213(7) 0.3344(7) 1.0419(13) 0.112(5) Uani 1 1 d . . . . .
H28A H 0.4525 0.3107 1.0846 0.168 Uiso 1 1 calc R U . . .
H28B H 0.4432 0.3628 0.9978 0.168 Uiso 1 1 calc R U . . .
H28C H 0.3950 0.3126 0.9843 0.168 Uiso 1 1 calc R U . . .
C29 C 0.1803(5) 0.5428(4) 1.1064(7) 0.053(2) Uani 1 1 d . . . . .
C30 C 0.1689(4) 0.5879(3) 1.0116(7) 0.0468(17) Uani 1 1 d . . . . .
H30 H 0.1619 0.6226 1.0566 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1093(4) 0.5771(4) 0.9313(8) 0.0566(19) Uani 1 1 d . . . . .
H31A H 0.0744 0.5687 0.9844 0.068 Uiso 1 1 calc R U . . .
H31B H 0.1164 0.5441 0.8820 0.068 Uiso 1 1 calc R U . . .
C32 C 0.0879(6) 0.6235(6) 0.8454(10) 0.072(3) Uani 1 1 d . . . . .
H32 H 0.1214 0.6285 0.7860 0.086 Uiso 1 1 calc R U . . .
C33 C 0.0278(5) 0.6069(6) 0.7742(10) 0.091(4) Uani 1 1 d . . . . .
H33A H 0.0194 0.6325 0.7069 0.137 Uiso 1 1 calc R U . . .
H33B H -0.0076 0.6075 0.8277 0.137 Uiso 1 1 calc R U . . .
H33C H 0.0328 0.5699 0.7419 0.137 Uiso 1 1 calc R U . . .
C34 C 0.0812(6) 0.6772(5) 0.9116(14) 0.099(4) Uani 1 1 d . . . . .
H34A H 0.0683 0.7058 0.8533 0.148 Uiso 1 1 calc R U . . .
H34B H 0.1218 0.6871 0.9527 0.148 Uiso 1 1 calc R U . . .
H34C H 0.0491 0.6734 0.9718 0.148 Uiso 1 1 calc R U . . .
C35 C 0.3175(5) 0.5982(4) 1.2368(7) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.2900 0.5714 1.2670 0.064 Uiso 1 1 calc R U . . .
C36 C 0.3445(6) 0.6373(5) 1.3156(10) 0.064(3) Uani 1 1 d . . . . .
H36 H 0.3329 0.6396 1.3973 0.077 Uiso 1 1 calc R U . . .
C37 C 0.3889(6) 0.6728(5) 1.2714(9) 0.066(3) Uani 1 1 d . . . . .
H37 H 0.4099 0.6982 1.3248 0.079 Uiso 1 1 calc R U . . .
C38 C 0.4029(5) 0.6715(4) 1.1511(9) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.4328 0.6962 1.1208 0.060 Uiso 1 1 calc R U . . .
C39 C 0.3722(4) 0.6333(3) 1.0746(7) 0.0419(18) Uani 1 1 d . . . . .
C40 C 0.3842(4) 0.6238(3) 0.9455(7) 0.0399(17) Uani 1 1 d . . . . .
C41 C 0.4225(4) 0.6554(4) 0.8791(8) 0.0470(19) Uani 1 1 d . . . . .
H41 H 0.4441 0.6858 0.9153 0.056 Uiso 1 1 calc R U . . .
C42 C 0.4294(4) 0.6428(4) 0.7594(9) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.4561 0.6641 0.7115 0.062 Uiso 1 1 calc R U . . .
C43 C 0.3965(4) 0.5979(4) 0.7094(7) 0.052(2) Uani 1 1 d . . . . .
H43 H 0.4009 0.5881 0.6271 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3583(5) 0.5688(4) 0.7791(7) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.3355 0.5387 0.7445 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2315(5) 0.2593(3) 0.4174(9) 0.069(3) Uani 1 1 d . . . . .
C46 C 0.2095(9) 0.2186(4) 0.3286(15) 0.149(9) Uani 1 1 d . . . . .
H46A H 0.2395 0.1880 0.3296 0.224 Uiso 1 1 calc R U . . .
H46B H 0.2066 0.2351 0.2476 0.224 Uiso 1 1 calc R U . . .
H46C H 0.1678 0.2052 0.3489 0.224 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.890(6) . ?
Co1 O1 1.912(6) . ?
Co1 N4 1.927(7) . ?
Co1 N3 1.931(7) . ?
Co1 N1 1.954(7) . ?
Co1 N2 1.972(8) . ?
Co2 O7 1.881(6) . ?
Co2 O5 1.897(6) . ?
Co2 N5 1.928(7) . ?
Co2 N7 1.937(7) . ?
Co2 N8 1.941(7) . ?
Co2 N6 1.953(8) . ?
O1 C1 1.270(11) . ?
O2 C1 1.236(11) . ?
O3 C7 1.312(11) . ?
O4 C7 1.217(10) . ?
O5 C23 1.238(12) . ?
O6 C23 1.244(11) . ?
O7 C29 1.303(13) . ?
O8 C29 1.207(12) . ?
N1 C2 1.503(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C8 1.453(11) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C13 1.337(11) . ?
N3 C17 1.364(10) . ?
N4 C18 1.346(11) . ?
N4 C22 1.354(11) . ?
N5 C24 1.518(10) . ?
N5 H5E 0.9100 . ?
N5 H5F 0.9100 . ?
N6 C30 1.494(10) . ?
N6 H6E 0.9100 . ?
N6 H6F 0.9100 . ?
N7 C35 1.340(11) . ?
N7 C39 1.358(11) . ?
N8 C40 1.340(11) . ?
N8 C44 1.343(10) . ?
N9 C45 1.103(11) . ?
C1 C2 1.536(11) . ?
C2 C3 1.500(11) . ?
C2 H2 1.0000 . ?
C3 C4 1.544(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.513(16) . ?
C4 C6 1.513(16) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.541(11) . ?
C8 C9 1.502(12) . ?
C8 H8 1.0000 . ?
C9 C10 1.524(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.492(14) . ?
C10 C12 1.514(16) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.406(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.348(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.471(12) . ?
C18 C19 1.369(13) . ?
C19 C20 1.396(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.363(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.512(13) . ?
C24 C25 1.524(11) . ?
C24 H24 1.0000 . ?
C25 C26 1.528(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.498(12) . ?
C26 C28 1.529(16) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.531(12) . ?
C30 C31 1.525(11) . ?
C30 H30 1.0000 . ?
C31 C32 1.532(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.513(19) . ?
C32 C33 1.515(17) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.394(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.479(11) . ?
C40 C41 1.364(12) . ?
C41 C42 1.373(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.351(13) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.456(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O3 Co1 O1 91.5(3) . . ?
O3 Co1 N4 175.6(3) . . ?
O1 Co1 N4 92.2(3) . . ?
O3 Co1 N3 93.7(3) . . ?
O1 Co1 N3 173.0(3) . . ?
N4 Co1 N3 82.8(3) . . ?
O3 Co1 N1 86.7(3) . . ?
O1 Co1 N1 85.3(3) . . ?
N4 Co1 N1 96.1(3) . . ?
N3 Co1 N1 90.4(3) . . ?
O3 Co1 N2 86.0(3) . . ?
O1 Co1 N2 89.8(3) . . ?
N4 Co1 N2 91.5(3) . . ?
N3 Co1 N2 95.2(3) . . ?
N1 Co1 N2 171.1(3) . . ?
O7 Co2 O5 89.7(3) . . ?
O7 Co2 N5 89.8(3) . . ?
O5 Co2 N5 85.6(3) . . ?
O7 Co2 N7 94.0(3) . . ?
O5 Co2 N7 175.0(3) . . ?
N5 Co2 N7 91.0(3) . . ?
O7 Co2 N8 174.9(3) . . ?
O5 Co2 N8 93.9(3) . . ?
N5 Co2 N8 94.0(3) . . ?
N7 Co2 N8 82.7(3) . . ?
O7 Co2 N6 86.4(3) . . ?
O5 Co2 N6 89.2(3) . . ?
N5 Co2 N6 173.6(3) . . ?
N7 Co2 N6 94.3(3) . . ?
N8 Co2 N6 90.1(3) . . ?
C1 O1 Co1 115.3(5) . . ?
C7 O3 Co1 114.5(5) . . ?
C23 O5 Co2 117.5(6) . . ?
C29 O7 Co2 116.9(6) . . ?
C2 N1 Co1 107.8(5) . . ?
C2 N1 H1A 110.1 . . ?
Co1 N1 H1A 110.1 . . ?
C2 N1 H1B 110.1 . . ?
Co1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.5 . . ?
C8 N2 Co1 107.6(5) . . ?
C8 N2 H2A 110.2 . . ?
Co1 N2 H2A 110.2 . . ?
C8 N2 H2B 110.2 . . ?
Co1 N2 H2B 110.2 . . ?
H2A N2 H2B 108.5 . . ?
C13 N3 C17 120.4(7) . . ?
C13 N3 Co1 125.0(6) . . ?
C17 N3 Co1 114.2(6) . . ?
C18 N4 C22 118.1(8) . . ?
C18 N4 Co1 115.6(5) . . ?
C22 N4 Co1 126.1(6) . . ?
C24 N5 Co2 110.1(5) . . ?
C24 N5 H5E 109.7 . . ?
Co2 N5 H5E 109.7 . . ?
C24 N5 H5F 109.7 . . ?
Co2 N5 H5F 109.7 . . ?
H5E N5 H5F 108.2 . . ?
C30 N6 Co2 110.6(5) . . ?
C30 N6 H6E 109.5 . . ?
Co2 N6 H6E 109.5 . . ?
C30 N6 H6F 109.5 . . ?
Co2 N6 H6F 109.5 . . ?
H6E N6 H6F 108.1 . . ?
C35 N7 C39 121.1(8) . . ?
C35 N7 Co2 124.2(7) . . ?
C39 N7 Co2 114.6(5) . . ?
C40 N8 C44 119.6(7) . . ?
C40 N8 Co2 115.2(5) . . ?
C44 N8 Co2 125.0(6) . . ?
O2 C1 O1 123.3(8) . . ?
O2 C1 C2 120.3(8) . . ?
O1 C1 C2 116.4(7) . . ?
C3 C2 N1 113.3(6) . . ?
C3 C2 C1 117.1(7) . . ?
N1 C2 C1 106.5(6) . . ?
C3 C2 H2 106.4 . . ?
N1 C2 H2 106.4 . . ?
C1 C2 H2 106.4 . . ?
C2 C3 C4 113.9(7) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C6 109.4(9) . . ?
C5 C4 C3 108.6(9) . . ?
C6 C4 C3 111.9(9) . . ?
C5 C4 H4 109.0 . . ?
C6 C4 H4 109.0 . . ?
C3 C4 H4 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 O3 123.0(8) . . ?
O4 C7 C8 121.7(8) . . ?
O3 C7 C8 115.3(7) . . ?
N2 C8 C9 112.9(7) . . ?
N2 C8 C7 108.6(6) . . ?
C9 C8 C7 115.3(7) . . ?
N2 C8 H8 106.5 . . ?
C9 C8 H8 106.5 . . ?
C7 C8 H8 106.5 . . ?
C8 C9 C10 114.1(8) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C12 110.4(9) . . ?
C11 C10 C9 111.4(8) . . ?
C12 C10 C9 109.7(9) . . ?
C11 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C9 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 121.0(8) . . ?
N3 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.4(9) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 122.3(9) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C17 117.1(9) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
N3 C17 C16 120.8(8) . . ?
N3 C17 C18 113.7(7) . . ?
C16 C17 C18 125.4(7) . . ?
N4 C18 C19 122.9(8) . . ?
N4 C18 C17 113.1(7) . . ?
C19 C18 C17 123.9(8) . . ?
C18 C19 C20 118.5(9) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C21 C20 C19 118.4(8) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 119.8(8) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N4 C22 C21 122.0(10) . . ?
N4 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
O5 C23 O6 124.3(9) . . ?
O5 C23 C24 117.4(8) . . ?
O6 C23 C24 118.3(9) . . ?
C23 C24 N5 109.0(7) . . ?
C23 C24 C25 110.2(7) . . ?
N5 C24 C25 113.3(6) . . ?
C23 C24 H24 108.1 . . ?
N5 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
C24 C25 C26 116.4(7) . . ?
C24 C25 H25A 108.2 . . ?
C26 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
C26 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 107.8(8) . . ?
C27 C26 C28 113.1(10) . . ?
C25 C26 C28 109.7(8) . . ?
C27 C26 H26 108.7 . . ?
C25 C26 H26 108.7 . . ?
C28 C26 H26 108.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 O7 123.8(9) . . ?
O8 C29 C30 120.1(10) . . ?
O7 C29 C30 116.0(8) . . ?
N6 C30 C31 113.5(6) . . ?
N6 C30 C29 109.9(7) . . ?
C31 C30 C29 111.5(7) . . ?
N6 C30 H30 107.2 . . ?
C31 C30 H30 107.2 . . ?
C29 C30 H30 107.2 . . ?
C30 C31 C32 116.0(8) . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C34 C32 C33 112.6(12) . . ?
C34 C32 C31 112.2(10) . . ?
C33 C32 C31 109.4(10) . . ?
C34 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C31 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 120.8(10) . . ?
N7 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 118.2(10) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 C36 120.7(9) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 118.7(9) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
N7 C39 C38 120.2(8) . . ?
N7 C39 C40 113.6(7) . . ?
C38 C39 C40 126.1(8) . . ?
N8 C40 C41 121.7(7) . . ?
N8 C40 C39 113.7(7) . . ?
C41 C40 C39 124.6(8) . . ?
C40 C41 C42 119.2(8) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 118.6(8) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C44 C43 C42 119.5(8) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N8 C44 C43 121.4(9) . . ?
N8 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
N9 C45 C46 179.0(10) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_mo_SGS_ACR_137_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2060292'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_mo_SGS_ACR_137_0m_a 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio 
RESPONSE: The assignment of atoms are correct, which was established 
by other chemical means
;
_vrf_PLAT910_mo_SGS_ACR_137_0m_a 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note  
RESPONSE: These low angle reflections are probably missing due to the beamstop
;
_vrf_PLAT934_mo_SGS_ACR_137_0m_a 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check 
RESPONSE: Close inspection of the bad reflections showed that one of them has an 
(Iobs-Icalc)/ SigmaW larger than 10, probably due to weak diffraciton.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H56 Cl4 Co3 N8 O20'
_chemical_formula_weight         1143.39

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.2215(6)
_cell_length_b                   10.3798(8)
_cell_length_c                   14.8086(11)
_cell_angle_alpha                72.939(2)
_cell_angle_beta                 75.785(2)
_cell_angle_gamma                89.555(2)
_cell_volume                     1168.30(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9453
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      30.07

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             589
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.361
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0469 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.7878.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47209
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         30.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6847
_reflns_number_gt                6482
_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       'SAINT V8.35A (?, 2016)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_structure_solution    'SAINT V8.35A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_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)+(0.0344P)²+0.4408P] 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         6847
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.21129(2) 0.92526(2) 0.31905(2) 0.00864(4) Uani 1 1 d . . . . .
Cl1 Cl 0.24613(3) 0.12246(3) 0.78318(2) 0.01879(5) Uani 1 1 d . . . . .
O1 O 0.31660(8) 0.77298(7) 0.38229(5) 0.01239(12) Uani 1 1 d . . . . .
N1 N 0.00376(10) 0.81284(8) 0.37996(6) 0.01106(14) Uani 1 1 d . . . . .
H1A H -0.0821 0.8635 0.3976 0.013 Uiso 1 1 calc R U . . .
H1B H -0.0222 0.7730 0.3377 0.013 Uiso 1 1 calc R U . . .
Co2 Co 0.5000 0.5000 0.5000 0.01003(4) Uani 1 2 d S . P . .
Cl2 Cl 0.58165(4) 0.67363(3) 0.86811(2) 0.02185(6) Uani 1 1 d . . . . .
O2 O 0.25835(9) 0.57900(7) 0.50336(5) 0.01540(13) Uani 1 1 d . . . . .
N2 N 0.42420(10) 1.03252(8) 0.27425(6) 0.01197(14) Uani 1 1 d . . . . .
H2A H 0.5087 0.9825 0.2537 0.014 Uiso 1 1 calc R U . . .
H2B H 0.4209 1.1060 0.2230 0.014 Uiso 1 1 calc R U . . .
O3 O 0.17413(9) 0.98497(7) 0.43075(5) 0.01443(13) Uani 1 1 d . . . . .
N3 N 0.25430(10) 0.87806(8) 0.19967(6) 0.01315(15) Uani 1 1 d . . . . .
O4 O 0.29411(10) 1.09439(8) 0.50830(6) 0.01689(14) Uani 1 1 d . . . . .
N4 N 0.09700(10) 1.06808(8) 0.25087(6) 0.01386(15) Uani 1 1 d . . . . .
O5 O 0.36020(9) 0.31487(7) 0.56533(6) 0.01372(13) Uani 1 1 d . . . . .
H5C H 0.3779(15) 0.2726(11) 0.5306(9) 0.021 Uiso 1 1 calc R U . . .
H5D H 0.356(2) 0.2780(19) 0.6178(14) 0.032(5) Uiso 1 1 d . . . . .
C5 C 0.02952(11) 0.70936(9) 0.46691(7) 0.01248(16) Uani 1 1 d . . . . .
H5A H -0.0378 0.6248 0.4784 0.015 Uiso 1 1 calc R U . . .
H5B H -0.0076 0.7410 0.5251 0.015 Uiso 1 1 calc R U . . .
O6 O 0.48388(11) 0.53073(9) 0.63295(6) 0.02247(16) Uani 1 1 d . . . . .
C6 C 0.21441(11) 0.68348(9) 0.45037(7) 0.01124(15) Uani 1 1 d . . . . .
H6A H 0.417(2) 0.4994(19) 0.6815(14) 0.033(4) Uiso 1 1 d . . . . .
H6B H 0.565(3) 0.545(2) 0.6466(14) 0.040(5) Uiso 1 1 d . . . . .
O7A O 0.23929(13) 0.40865(10) 0.80023(7) 0.02879(19) Uani 1 1 d . . . . .
C7 C 0.45634(12) 1.07666(10) 0.35493(7) 0.01496(17) Uani 1 1 d . . . . .
H7A H 0.4933 1.1740 0.3307 0.018 Uiso 1 1 calc R U . . .
H7B H 0.5476 1.0261 0.3789 0.018 Uiso 1 1 calc R U . . .
H7C H 0.242(3) 0.420(2) 0.8528(16) 0.048(6) Uiso 1 1 d . . . . .
H7D H 0.262(3) 0.332(2) 0.8018(17) 0.056(6) Uiso 1 1 d . . . . .
O8 O 0.26278(12) 0.47739(10) 0.95894(7) 0.02759(18) Uani 1 1 d . . . . .
C8 C 0.29893(12) 1.05245(9) 0.43777(7) 0.01216(16) Uani 1 1 d . . . . .
H8A H 0.279(3) 0.432(2) 1.0039(16) 0.040(5) Uiso 1 1 d . . . . .
H8B H 0.346(2) 0.5310(19) 0.9393(13) 0.030(4) Uiso 1 1 d . . . . .
O9 O 0.75199(12) 0.60306(11) 0.67979(7) 0.02853(19) Uani 1 1 d . . . . .
C9 C 0.33581(14) 0.77147(11) 0.18314(8) 0.0208(2) Uani 1 1 d . . . . .
H9 H 0.3713 0.7091 0.2347 0.025 Uiso 1 1 calc R U . . .
H9A H 0.828(3) 0.553(2) 0.6866(15) 0.043(5) Uiso 1 1 d . . . . .
H9B H 0.718(2) 0.623(2) 0.7299(15) 0.039(5) Uiso 1 1 d . . . . .
O10 O 1.02013(11) 0.44159(9) 0.68129(7) 0.02337(16) Uani 1 1 d . . . . .
C10 C 0.36929(17) 0.75061(15) 0.09210(10) 0.0316(3) Uani 1 1 d . . . . .
H10 H 0.4255 0.6740 0.0816 0.038 Uiso 1 1 calc R U . . .
H10A H 1.099(3) 0.477(2) 0.6301(17) 0.050(6) Uiso 1 1 d . . . . .
H10B H 1.062(3) 0.431(2) 0.7282(16) 0.043(5) Uiso 1 1 d . . . . .
C11 C 0.31987(18) 0.84253(17) 0.01704(9) 0.0349(3) Uani 1 1 d . . . . .
H11 H 0.3426 0.8299 -0.0458 0.042 Uiso 1 1 calc R U . . .
C12 C 0.23701(16) 0.95313(15) 0.03372(8) 0.0279(2) Uani 1 1 d . . . . .
H12 H 0.2031 1.0177 -0.0174 0.034 Uiso 1 1 calc R U . . .
C13 C 0.20436(13) 0.96811(11) 0.12658(7) 0.01670(18) Uani 1 1 d . . . . .
C14 C 0.11247(13) 1.07644(10) 0.15638(8) 0.01694(18) Uani 1 1 d . . . . .
C15 C 0.04120(16) 1.17744(12) 0.09676(10) 0.0279(3) Uani 1 1 d . . . . .
H15 H 0.0557 1.1840 0.0299 0.033 Uiso 1 1 calc R U . . .
C16 C -0.05135(18) 1.26846(12) 0.13644(12) 0.0357(3) Uani 1 1 d . . . . .
H16 H -0.0992 1.3398 0.0967 0.043 Uiso 1 1 calc R U . . .
C17 C -0.07363(17) 1.25480(12) 0.23427(13) 0.0336(3) Uani 1 1 d . . . . .
H17 H -0.1409 1.3143 0.2631 0.040 Uiso 1 1 calc R U . . .
C18 C 0.00307(14) 1.15343(11) 0.29029(10) 0.0224(2) Uani 1 1 d . . . . .
H18 H -0.0113 1.1445 0.3575 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.8878(7) . ?
Co1 O1 1.9061(7) . ?
Co1 N4 1.9147(8) . ?
Co1 N3 1.9207(8) . ?
Co1 N1 1.9349(8) . ?
Co1 N2 1.9418(8) . ?
O1 C6 1.2774(11) . ?
N1 C5 1.4749(12) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
Co2 O6 2.0579(8) . ?
Co2 O6 2.0580(8) 2_666 ?
Co2 O5 2.0850(7) . ?
Co2 O5 2.0850(7) 2_666 ?
Co2 O2 2.1382(7) . ?
Co2 O2 2.1382(7) 2_666 ?
O2 C6 1.2475(11) . ?
N2 C7 1.4783(12) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
O3 C8 1.2886(11) . ?
N3 C9 1.3415(13) . ?
N3 C13 1.3537(12) . ?
O4 C8 1.2363(12) . ?
N4 C18 1.3392(13) . ?
N4 C14 1.3503(14) . ?
O5 H5C 0.756(17) . ?
O5 H5D 0.75(2) . ?
C5 C6 1.5140(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
O6 H6A 0.77(2) . ?
O6 H6B 0.77(2) . ?
O7A H7C 0.83(2) . ?
O7A H7D 0.81(2) . ?
C7 C8 1.5124(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 H8A 0.74(2) . ?
O8 H8B 0.824(19) . ?
O9 H9A 0.82(2) . ?
O9 H9B 0.81(2) . ?
C9 C10 1.3887(15) . ?
C9 H9 0.9500 . ?
O10 H10A 0.85(2) . ?
O10 H10B 0.83(2) . ?
C10 C11 1.380(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.3894(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4643(15) . ?
C14 C15 1.3868(14) . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3883(16) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 90.04(3) . . ?
O3 Co1 N4 93.85(4) . . ?
O1 Co1 N4 175.04(3) . . ?
O3 Co1 N3 175.77(3) . . ?
O1 Co1 N3 93.01(3) . . ?
N4 Co1 N3 83.28(4) . . ?
O3 Co1 N1 88.09(3) . . ?
O1 Co1 N1 85.56(3) . . ?
N4 Co1 N1 91.48(3) . . ?
N3 Co1 N1 95.07(3) . . ?
O3 Co1 N2 86.18(3) . . ?
O1 Co1 N2 90.07(3) . . ?
N4 Co1 N2 93.26(3) . . ?
N3 Co1 N2 90.87(3) . . ?
N1 Co1 N2 172.80(3) . . ?
C6 O1 Co1 113.93(6) . . ?
C5 N1 Co1 107.29(6) . . ?
C5 N1 H1A 110.3 . . ?
Co1 N1 H1A 110.3 . . ?
C5 N1 H1B 110.3 . . ?
Co1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.5 . . ?
O6 Co2 O6 180.00(5) . 2_666 ?
O6 Co2 O5 92.18(3) . . ?
O6 Co2 O5 87.82(3) 2_666 . ?
O6 Co2 O5 87.82(3) . 2_666 ?
O6 Co2 O5 92.18(3) 2_666 2_666 ?
O5 Co2 O5 180.00(4) . 2_666 ?
O6 Co2 O2 88.27(3) . . ?
O6 Co2 O2 91.73(3) 2_666 . ?
O5 Co2 O2 83.60(3) . . ?
O5 Co2 O2 96.40(3) 2_666 . ?
O6 Co2 O2 91.73(3) . 2_666 ?
O6 Co2 O2 88.27(3) 2_666 2_666 ?
O5 Co2 O2 96.40(3) . 2_666 ?
O5 Co2 O2 83.60(3) 2_666 2_666 ?
O2 Co2 O2 180.0 . 2_666 ?
C6 O2 Co2 131.13(6) . . ?
C7 N2 Co1 109.54(6) . . ?
C7 N2 H2A 109.8 . . ?
Co1 N2 H2A 109.8 . . ?
C7 N2 H2B 109.8 . . ?
Co1 N2 H2B 109.8 . . ?
H2A N2 H2B 108.2 . . ?
C8 O3 Co1 115.93(6) . . ?
C9 N3 C13 119.90(9) . . ?
C9 N3 Co1 125.68(7) . . ?
C13 N3 Co1 114.29(7) . . ?
C18 N4 C14 119.96(9) . . ?
C18 N4 Co1 125.32(8) . . ?
C14 N4 Co1 114.69(7) . . ?
Co2 O5 H5C 109.5 . . ?
Co2 O5 H5D 118.8(14) . . ?
H5C O5 H5D 115.7 . . ?
N1 C5 C6 108.96(7) . . ?
N1 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
Co2 O6 H6A 127.8(13) . . ?
Co2 O6 H6B 119.4(15) . . ?
H6A O6 H6B 106.7(19) . . ?
O2 C6 O1 124.06(9) . . ?
O2 C6 C5 119.22(8) . . ?
O1 C6 C5 116.72(8) . . ?
H7C O7A H7D 109(2) . . ?
N2 C7 C8 110.42(8) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
H8A O8 H8B 100.9(19) . . ?
O4 C8 O3 122.94(9) . . ?
O4 C8 C7 120.71(9) . . ?
O3 C8 C7 116.35(8) . . ?
H9A O9 H9B 108.1(19) . . ?
N3 C9 C10 121.20(11) . . ?
N3 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
H10A O10 H10B 106.3(19) . . ?
C11 C10 C9 119.22(12) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.66(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 118.79(11) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N3 C13 C12 121.22(10) . . ?
N3 C13 C14 113.64(9) . . ?
C12 C13 C14 125.13(10) . . ?
N4 C14 C15 121.31(11) . . ?
N4 C14 C13 113.63(8) . . ?
C15 C14 C13 125.03(11) . . ?
C16 C15 C14 118.79(12) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 119.40(11) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.45(12) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N4 C18 C17 120.94(12) . . ?
N4 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_mo_sgs_acr_1_145_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2062819'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT906_mo_sgs_acr_1_145_0m_a 
;
PROBLEM: Large K Value in the Analysis of Variance ......     11.944 Check 
RESPONSE: The large K value is only for the lowest intensity group.
;
_vrf_PLAT910_mo_sgs_acr_1_145_0m_a 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note  
RESPONSE: These low angle reflections are probably missing due to the beamstop
;
_vrf_PLAT911_mo_sgs_acr_1_145_0m_a 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Please see the above response
;
# end Validation Reply Form

_audit_creation_date             2021-02-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4'
_chemical_formula_sum            'C20 H16 Cl2 Co N4'
_chemical_formula_weight         442.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.3937(9)
_cell_length_b                   14.4906(16)
_cell_length_c                   15.5726(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.479(4)
_cell_angle_gamma                90
_cell_volume                     1878.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.726
_cell_measurement_theta_min      2.978
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0649 before and 0.0462 after correction.
The Ratio of minimum to maximum transmission is 0.8074.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37377
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.761
_diffrn_reflns_theta_min         2.978
_diffrn_ambient_temperature      293.48
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3144
_reflns_number_total             3982
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+0.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C7(H7), C4(H4), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78277(3) 0.24310(2) 0.45568(2) 0.02805(8) Uani 1 1 d . . . . .
C1 C 0.9356(2) 0.34790(16) 0.31367(13) 0.0415(5) Uani 1 1 d . . . . .
H1 H 0.949867 0.288815 0.292632 0.050 Uiso 1 1 calc R U . . .
N1 N 0.85918(18) 0.35743(11) 0.38354(10) 0.0319(3) Uani 1 1 d . . . . .
Cl1 Cl 1.02331(6) 0.24213(4) 0.55993(4) 0.04691(15) Uani 1 1 d . . . . .
Cl2 Cl 0.86482(7) 0.12374(4) 0.36433(4) 0.05445(17) Uani 1 1 d . . . . .
C2 C 0.9940(2) 0.42176(18) 0.27166(13) 0.0487(6) Uani 1 1 d . . . . .
H2 H 1.047250 0.412714 0.223566 0.058 Uiso 1 1 calc R U . . .
N2 N 0.70920(19) 0.36709(11) 0.52171(10) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.54921(18) 0.23686(10) 0.37560(10) 0.0303(3) Uani 1 1 d . . . . .
C3 C 0.9720(3) 0.50867(18) 0.30220(16) 0.0532(6) Uani 1 1 d . . . . .
H3 H 1.011033 0.559723 0.275361 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6470(3) 0.53013(18) 0.60301(16) 0.0574(7) Uani 1 1 d . . . . .
H8 H 0.625008 0.585087 0.629971 0.069 Uiso 1 1 calc R U . . .
C7 C 0.7224(3) 0.53141(15) 0.52957(15) 0.0476(6) Uani 1 1 d . . . . .
H7 H 0.752476 0.586980 0.506515 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7526(2) 0.44818(13) 0.49063(12) 0.0332(4) Uani 1 1 d . . . . .
C5 C 0.8365(2) 0.44274(13) 0.41286(12) 0.0329(4) Uani 1 1 d . . . . .
N4 N 0.63842(17) 0.15538(11) 0.52463(9) 0.0301(3) Uani 1 1 d . . . . .
C4 C 0.8918(3) 0.51983(15) 0.37282(15) 0.0476(6) Uani 1 1 d . . . . .
H4 H 0.874650 0.578617 0.393735 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6045(3) 0.4469(2) 0.63630(16) 0.0575(7) Uani 1 1 d . . . . .
H9 H 0.554740 0.444439 0.686242 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6378(3) 0.36749(17) 0.59347(13) 0.0468(5) Uani 1 1 d . . . . .
H10 H 0.608978 0.311198 0.615669 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3731(3) 0.25660(14) 0.24345(14) 0.0439(5) Uani 1 1 d . . . . .
H12 H 0.357111 0.278181 0.186739 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2529(3) 0.21219(16) 0.27868(14) 0.0448(5) Uani 1 1 d . . . . .
H13 H 0.152700 0.204221 0.246283 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2812(2) 0.17943(15) 0.36223(14) 0.0418(5) Uani 1 1 d . . . . .
H14 H 0.199993 0.150187 0.387265 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4326(2) 0.19070(13) 0.40851(11) 0.0292(4) Uani 1 1 d . . . . .
C16 C 0.4812(2) 0.14704(13) 0.49401(11) 0.0295(4) Uani 1 1 d . . . . .
C17 C 0.3772(2) 0.09505(14) 0.53696(13) 0.0395(5) Uani 1 1 d . . . . .
H17 H 0.268619 0.091314 0.515681 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4376(3) 0.04905(15) 0.61167(14) 0.0467(5) Uani 1 1 d . . . . .
H18 H 0.370261 0.013614 0.641361 0.056 Uiso 1 1 calc R U . . .
C19 C 0.5983(3) 0.05618(15) 0.64169(13) 0.0449(5) Uani 1 1 d . . . . .
H19 H 0.641593 0.024932 0.691481 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6941(3) 0.11009(14) 0.59717(12) 0.0396(5) Uani 1 1 d . . . . .
H20 H 0.802544 0.115353 0.618378 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5190(3) 0.26835(15) 0.29483(13) 0.0410(5) Uani 1 1 d . . . . .
H11 H 0.600119 0.299855 0.271752 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.1461(16) . ?
Co1 Cl1 2.4206(5) . ?
Co1 Cl2 2.3968(6) . ?
Co1 N2 2.1982(16) . ?
Co1 N3 2.1841(15) . ?
Co1 N4 2.1390(15) . ?
C1 H1 0.9300 . ?
C1 N1 1.340(2) . ?
C1 C2 1.377(3) . ?
N1 C5 1.340(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(3) . ?
N2 C6 1.339(2) . ?
N2 C10 1.335(3) . ?
N3 C15 1.341(2) . ?
N3 C11 1.331(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.377(3) . ?
C8 C9 1.378(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(3) . ?
C6 C5 1.480(3) . ?
C5 C4 1.388(3) . ?
N4 C16 1.349(2) . ?
N4 C20 1.337(2) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.370(3) . ?
C12 C11 1.383(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(2) . ?
C15 C16 1.483(2) . ?
C16 C17 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9300 . ?
C11 H11 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 Cl1 94.33(4) . . ?
N1 Co1 Cl2 96.77(5) . . ?
N1 Co1 N2 74.65(6) . . ?
N1 Co1 N3 92.31(6) . . ?
Cl2 Co1 Cl1 96.60(2) . . ?
N2 Co1 Cl1 87.22(4) . . ?
N2 Co1 Cl2 170.89(5) . . ?
N3 Co1 Cl1 172.33(5) . . ?
N3 Co1 Cl2 86.40(4) . . ?
N3 Co1 N2 90.86(6) . . ?
N4 Co1 N1 161.61(6) . . ?
N4 Co1 Cl1 97.89(4) . . ?
N4 Co1 Cl2 95.42(5) . . ?
N4 Co1 N2 92.23(6) . . ?
N4 Co1 N3 74.75(6) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.6 . . ?
C1 N1 Co1 123.55(14) . . ?
C5 N1 Co1 117.93(13) . . ?
C5 N1 C1 118.42(17) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C6 N2 Co1 116.23(13) . . ?
C10 N2 Co1 125.39(15) . . ?
C10 N2 C6 118.13(18) . . ?
C15 N3 Co1 116.61(11) . . ?
C11 N3 Co1 124.87(14) . . ?
C11 N3 C15 118.25(16) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C4 C3 H3 120.3 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.7(2) . . ?
C6 C7 H7 120.6 . . ?
N2 C6 C7 122.1(2) . . ?
N2 C6 C5 115.44(17) . . ?
C7 C6 C5 122.5(2) . . ?
N1 C5 C6 115.58(17) . . ?
N1 C5 C4 121.2(2) . . ?
C4 C5 C6 123.2(2) . . ?
C16 N4 Co1 117.89(12) . . ?
C20 N4 Co1 123.86(13) . . ?
C20 N4 C16 118.23(16) . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.4(2) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C13 C12 H12 121.0 . . ?
C13 C12 C11 118.0(2) . . ?
C11 C12 H12 121.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.69(18) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 121.69(17) . . ?
N3 C15 C16 115.28(15) . . ?
C14 C15 C16 122.87(17) . . ?
N4 C16 C15 114.91(16) . . ?
N4 C16 C17 121.71(17) . . ?
C17 C16 C15 123.20(16) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 118.92(19) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.03(19) . . ?
C20 C19 H19 120.5 . . ?
N4 C20 C19 122.87(19) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N3 C11 C12 123.4(2) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?

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
Co1 N1 C5 C6 -2.94(19) . . . . ?
Co1 N1 C5 C4 175.91(13) . . . . ?
Co1 N2 C6 C7 -175.98(14) . . . . ?
Co1 N2 C6 C5 3.23(19) . . . . ?
Co1 N2 C10 C9 175.00(16) . . . . ?
Co1 N3 C15 C14 -177.69(15) . . . . ?
Co1 N3 C15 C16 -2.3(2) . . . . ?
Co1 N3 C11 C12 174.55(16) . . . . ?
Co1 N4 C16 C15 7.9(2) . . . . ?
Co1 N4 C16 C17 -176.92(15) . . . . ?
Co1 N4 C20 C19 178.13(16) . . . . ?
C1 N1 C5 C6 -179.49(15) . . . . ?
C1 N1 C5 C4 -0.6(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
N1 C5 C4 C3 -0.4(3) . . . . ?
C2 C1 N1 Co1 -175.27(14) . . . . ?
C2 C1 N1 C5 1.1(3) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
N2 C6 C5 N1 -0.3(2) . . . . ?
N2 C6 C5 C4 -179.09(16) . . . . ?
N3 C15 C16 N4 -3.6(2) . . . . ?
N3 C15 C16 C17 -178.68(18) . . . . ?
C8 C7 C6 N2 0.7(3) . . . . ?
C8 C7 C6 C5 -178.44(17) . . . . ?
C8 C9 C10 N2 0.2(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C6 C5 N1 178.94(16) . . . . ?
C7 C6 C5 C4 0.1(3) . . . . ?
C6 N2 C10 C9 0.9(3) . . . . ?
C6 C5 C4 C3 178.40(17) . . . . ?
N4 C16 C17 C18 -1.6(3) . . . . ?
C9 C8 C7 C6 0.4(3) . . . . ?
C10 N2 C6 C7 -1.4(3) . . . . ?
C10 N2 C6 C5 177.84(16) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C13 C12 C11 N3 1.6(3) . . . . ?
C13 C14 C15 N3 3.6(3) . . . . ?
C13 C14 C15 C16 -171.52(19) . . . . ?
C14 C15 C16 N4 171.78(18) . . . . ?
C14 C15 C16 C17 -3.3(3) . . . . ?
C15 N3 C11 C12 0.6(3) . . . . ?
C15 C16 C17 C18 173.14(18) . . . . ?
C16 N4 C20 C19 -0.3(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 N4 -1.0(3) . . . . ?
C20 N4 C16 C15 -173.53(17) . . . . ?
C20 N4 C16 C17 1.6(3) . . . . ?
C11 N3 C15 C14 -3.2(3) . . . . ?
C11 N3 C15 C16 172.20(17) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?

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

data_mo_sgs_acr_154r_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2062821'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-12 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Atom C10             has ADP max/min Ratio .....        5.6 prolat
;
_vrf_PLAT242_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C4 Check 
;
_vrf_PLAT410_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Short Intra H...H Contact  H2       ..H3B      .       1.66 Ang.  
;
_vrf_PLAT412_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Short Intra XH3 .. XHn     H3A      ..H6C      .       1.68 Ang.  
RESPONSE: The crystals were losing the crystallinity very fast after removing 
from the mother liquor and the solvent molecules were severely disordered. 
We tried several experiments and different solvents, but the results were the same. 
SQUEEZE was used to remove the disordered solvent molecule. These alerts are 
generated because of the disordered leucine molecules. The short contacts are 
between the disordered fragments, which is common in disordered molecules.
;
_vrf_PLAT220_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
;
_vrf_PLAT230_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Hirshfeld Test Diff for    C26      --C27      .        7.6 s.u.  
;
_vrf_PLAT234_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Large Hirshfeld Difference C32      --C33      .       0.28 Ang.  
;
_vrf_PLAT241_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C10 Check 
;
_vrf_PLAT341_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01784 Ang.  
;
_vrf_PLAT414_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Short Intra D-H..H-X       H1B      ..H2               1.80 Ang.  
RESPONSE: These alerts are generated because of the disordered leucine molecules
;
_vrf_PLAT910_mo_sgs_acr_154r_0m_a_sq 
;
RESPONSE: These low angle reflections are probably missing due to the beamstop
;
_vrf_PLAT934_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          8 Check 
;
_vrf_PLAT082_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: High R1 Value ..................................       0.11 Report
;
_vrf_PLAT084_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.34 Report
RESPONSE: he crystals were losing the crystallinity very fast after removing 
from the mother liquor and the solvent molecules were severely disordered. 
We tried several experiments and different solvents, but the results were the same. 
;
_vrf_PLAT222_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        8.8 Ratio 
RESPONSE: The assignment of atoms are correct, which was established 
by other chemical means and and this alert is generated because 
of the disordred solvent molecules
;
_vrf_PLAT420_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: D-H Without Acceptor       N1       --H1B      .     Please Check 
RESPONSE: There is no suitable acceptor close to the H atoms, 
probably due to SQUEEZE
;
_vrf_PLAT711_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: BOND    Unknown or Inconsistent Label ..........          3 Check 
;
_vrf_PLAT906_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Large K Value in the Analysis of Variance ......      8.258 Check 
RESPONSE:The large K value is only for the lowest intensity group 
;
_vrf_PLAT911_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595          3 Report
RESPONSE: These low angle reflections are probably missing due to the beamstop
;
_vrf_PLAT918_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          2 Check 
RESPONSE: he crystals were losing the crystallinity very fast after removing 
from the mother liquor and the solvent molecules were severely disordered. 
We tried several experiments and different solvents, but the results were the same. 
SQUEEZE was used to remove the disordered solvent molecule. 
;
_vrf_PLAT976_mo_sgs_acr_154r_0m_a_sq 
;
PROBLEM: Check Calcd Resid. Dens.  1.08A   From O2             -0.47 eA-3  
RESPONSE: These alerts are generated because of the 
disordered leucine molecules. The short contacts are between the disordered fragments, 
which is common in disordered molecules.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H32 Cl Co N4 O4'
_chemical_formula_weight         510.89

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3084(13)
_cell_length_b                   15.7813(15)
_cell_length_c                   19.9421(18)
_cell_angle_alpha                71.816(3)
_cell_angle_beta                 77.578(3)
_cell_angle_gamma                64.570(3)
_cell_volume                     3846.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9731
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.10

_exptl_crystal_description       ROD
_exptl_crystal_colour            RED
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.538
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.8683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131302
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.879
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13517
_reflns_number_gt                11982
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT V8.35A (?, 2016)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_structure_solution    'SAINT V8.35A (?, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY CSD 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1497P)²+17.4966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13517
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.3402
_refine_ls_wR_factor_gt          0.3296
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.03728(7) 0.47245(6) 0.84883(4) 0.0339(2) Uani 1 1 d . . . . .
Cl1 Cl 0.7523(6) 0.6867(2) 0.7580(4) 0.0750(19) Uani 0.89(2) 1 d . . P . .
Cl1A Cl 0.796(2) 0.6891(13) 0.723(2) 0.047(9) Uani 0.11(2) 1 d . . P . .
C1 C 0.2458(5) 0.3793(5) 0.8526(3) 0.0411(15) Uani 1 1 d . . . . .
N1 N 0.0929(4) 0.3440(4) 0.9119(3) 0.0370(11) Uani 1 1 d . . . . .
H1A H 0.063266 0.345434 0.956921 0.044 Uiso 1 1 calc R U . . .
H1B H 0.078443 0.301622 0.897947 0.044 Uiso 1 1 calc R U . . .
O1 O 0.1763(3) 0.4568(3) 0.8185(2) 0.0362(9) Uani 1 1 d . . . . .
Cl03 Cl -0.30636(15) 0.31845(16) 0.76087(11) 0.0589(5) Uani 1 1 d . . . . .
C2 C 0.2053(7) 0.3130(8) 0.9096(7) 0.116(6) Uani 1 1 d . . . . .
H2 H 0.214808 0.273890 0.872952 0.500 Uiso 1 1 d . U . . .
C3 C 0.2649(9) 0.2322(11) 0.9511(8) 0.143(8) Uani 1 1 d . . . A 1
H3A H 0.303787 0.254424 0.972620 0.172 Uiso 1 1 calc R U . A 1
H3B H 0.316507 0.196836 0.917256 0.172 Uiso 1 1 calc R U . A 1
N3 N -0.1024(4) 0.4796(4) 0.8792(3) 0.0380(12) Uani 1 1 d . . . . .
O3 O 0.0398(3) 0.5246(3) 0.9210(2) 0.0368(9) Uani 1 1 d . . . . .
Co2 Co 0.42029(6) 0.52054(6) 0.65256(4) 0.0325(2) Uani 1 1 d . . . . .
N2 N -0.0058(4) 0.6034(4) 0.7897(3) 0.0406(12) Uani 1 1 d . . . . .
H2A H 0.037753 0.605252 0.749165 0.049 Uiso 1 1 calc R U . . .
H2B H -0.071163 0.623180 0.777692 0.049 Uiso 1 1 calc R U . . .
O2 O 0.3375(4) 0.3619(4) 0.8399(3) 0.0485(12) Uani 1 1 d . . . . .
C5 C 0.280(3) 0.0665(17) 0.9808(18) 0.34(3) Uani 1 1 d . . . . .
H5A H 0.308592 0.008385 1.018669 0.513 Uiso 1 1 calc R U . . .
H5B H 0.332349 0.067583 0.940356 0.513 Uiso 1 1 calc R U . . .
H5C H 0.219066 0.065856 0.965811 0.513 Uiso 1 1 calc R U . . .
N5 N 0.3613(4) 0.6497(4) 0.5908(3) 0.0380(12) Uani 1 1 d . . . . .
H5D H 0.365437 0.693751 0.609365 0.046 Uiso 1 1 calc R U . . .
H5E H 0.397927 0.652053 0.547409 0.046 Uiso 1 1 calc R U . . .
O5 O 0.2859(3) 0.5224(3) 0.6709(2) 0.0363(9) Uani 1 1 d . . . . .
O4 O 0.0137(4) 0.6598(3) 0.9465(2) 0.0469(11) Uani 1 1 d . . . . .
C4 C 0.2467(8) 0.1562(7) 1.0079(5) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.170093 0.178740 1.021766 0.100 Uiso 1 1 calc R U . A 1
N4 N 0.0248(4) 0.4250(4) 0.7754(3) 0.0395(12) Uani 1 1 d . . . . .
O7 O 0.4448(3) 0.4687(3) 0.5745(2) 0.0360(9) Uani 1 1 d . . . . .
C7 C 0.0180(5) 0.6149(5) 0.9037(3) 0.0402(14) Uani 1 1 d . . . . .
N7 N 0.5549(4) 0.5275(4) 0.6354(3) 0.0413(13) Uani 1 1 d . . . . .
O6 O 0.1199(4) 0.6174(4) 0.6506(3) 0.0516(12) Uani 1 1 d . . . . .
C6 C 0.2971(14) 0.150(2) 1.0684(7) 0.260(19) Uani 1 1 d . . . . .
H6A H 0.332015 0.082242 1.093118 0.390 Uiso 1 1 calc R U . . .
H6B H 0.244090 0.184844 1.101477 0.390 Uiso 1 1 calc R U . . .
H6C H 0.348248 0.179987 1.050433 0.390 Uiso 1 1 calc R U . . .
N6 N 0.4697(4) 0.3883(3) 0.7089(3) 0.0311(10) Uani 1 1 d . . . . .
H6D H 0.530403 0.373631 0.726037 0.037 Uiso 1 1 calc R U . . .
H6E H 0.422293 0.381247 0.746477 0.037 Uiso 1 1 calc R U . . .
O8 O 0.5098(4) 0.3291(3) 0.5423(2) 0.0447(11) Uani 1 1 d . . . . .
N8 N 0.4068(5) 0.5673(4) 0.7341(3) 0.0427(13) Uani 1 1 d . . . . .
C8 C -0.0042(9) 0.6682(5) 0.8277(4) 0.063(2) Uani 1 1 d . . . . .
H8 H -0.080985 0.703887 0.836158 0.076 Uiso 1 1 calc R U . B 1
C9 C -0.0730(13) 0.7655(9) 0.8140(7) 0.062(4) Uani 0.595(12) 1 d . . P C 2
H9A H -0.066073 0.796457 0.847810 0.074 Uiso 0.595(12) 1 calc R U P C 2
H9B H -0.145235 0.769452 0.821027 0.074 Uiso 0.595(12) 1 calc R U P C 2
C10 C -0.049(2) 0.8247(7) 0.7314(7) 0.196(13) Uani 1 1 d . . . . .
H10 H -0.042287 0.787026 0.697277 0.235 Uiso 1 1 calc R U . C 1
C11 C 0.0276(18) 0.8748(17) 0.7034(10) 0.198(13) Uani 1 1 d . . . . .
H11A H 0.098488 0.826915 0.711176 0.297 Uiso 1 1 calc R U . . .
H11B H 0.010689 0.924669 0.728597 0.297 Uiso 1 1 calc R U . . .
H11C H 0.022605 0.904992 0.652574 0.297 Uiso 1 1 calc R U . . .
C12 C -0.1616(18) 0.8982(11) 0.7359(8) 0.154(8) Uani 1 1 d . . . . .
H12A H -0.174740 0.924681 0.776987 0.231 Uiso 1 1 calc R U . . .
H12B H -0.208945 0.865945 0.741195 0.231 Uiso 1 1 calc R U . . .
H12C H -0.173131 0.950808 0.692598 0.231 Uiso 1 1 calc R U . . .
C9A C 0.0232(15) 0.7494(10) 0.7967(9) 0.047(5) Uani 0.405(12) 1 d . . P C 1
H9A1 H 0.097438 0.727216 0.778261 0.056 Uiso 0.405(12) 1 calc R U P C 1
H9A2 H 0.013303 0.783713 0.833269 0.056 Uiso 0.405(12) 1 calc R U P C 1
C13 C -0.1609(6) 0.5090(5) 0.9364(3) 0.0431(15) Uani 1 1 d . . . . .
H13 H -0.134087 0.530985 0.964258 0.052 Uiso 1 1 calc R U . . .
C14 C -0.2579(6) 0.5082(6) 0.9553(4) 0.0522(18) Uani 1 1 d . . . . .
H14 H -0.298429 0.530883 0.995362 0.063 Uiso 1 1 calc R U . . .
C15 C -0.2971(7) 0.4749(7) 0.9168(5) 0.067(2) Uani 1 1 d . . . . .
H15 H -0.364569 0.473886 0.929876 0.080 Uiso 1 1 calc R U . . .
C16 C -0.2362(6) 0.4422(6) 0.8578(4) 0.0554(19) Uani 1 1 d . . . . .
H16 H -0.260927 0.418045 0.830244 0.067 Uiso 1 1 calc R U . . .
C17 C -0.1398(5) 0.4461(5) 0.8410(4) 0.0436(15) Uani 1 1 d . . . . .
C18 C -0.0673(5) 0.4161(5) 0.7803(4) 0.0426(15) Uani 1 1 d . . . . .
C19 C -0.0860(6) 0.3815(6) 0.7301(4) 0.0541(18) Uani 1 1 d . . . . .
H19 H -0.149758 0.374462 0.733909 0.065 Uiso 1 1 calc R U . . .
C21 C 0.0788(6) 0.3706(6) 0.6692(4) 0.0544(19) Uani 1 1 d . . . . .
H21 H 0.129623 0.356466 0.630462 0.065 Uiso 1 1 calc R U . . .
C20 C -0.0107(7) 0.3577(6) 0.6748(4) 0.058(2) Uani 1 1 d . . . . .
H20 H -0.021662 0.332461 0.641061 0.070 Uiso 1 1 calc R U . . .
C22 C 0.0970(5) 0.4049(5) 0.7210(4) 0.0443(15) Uani 1 1 d . . . . .
H22 H 0.159816 0.413635 0.717139 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2136(6) 0.5996(5) 0.6389(3) 0.0439(16) Uani 1 1 d . . . . .
C24 C 0.2517(8) 0.6739(9) 0.5837(6) 0.096(4) Uani 1 1 d . . . . .
H24 H 0.263822 0.646918 0.541952 0.115 Uiso 1 1 calc R U . C 1
C25 C 0.2088(12) 0.7111(11) 0.5181(8) 0.039(4) Uani 0.405(12) 1 d . . P C 2
H25A H 0.134595 0.720658 0.526617 0.047 Uiso 0.405(12) 1 calc R U P C 2
H25B H 0.245050 0.663302 0.489126 0.047 Uiso 0.405(12) 1 calc R U P C 2
C26 C 0.2185(9) 0.8145(11) 0.4740(9) 0.155(9) Uani 1 1 d . . . . .
H26 H 0.291765 0.808096 0.471091 0.186 Uiso 1 1 calc R U . C 1
C27 C 0.2070(14) 0.7976(11) 0.4089(9) 0.144(8) Uani 1 1 d . . . . .
H27A H 0.134702 0.833545 0.397588 0.216 Uiso 1 1 calc R U . . .
H27B H 0.226017 0.728260 0.415435 0.216 Uiso 1 1 calc R U . . .
H27C H 0.252712 0.819776 0.369984 0.216 Uiso 1 1 calc R U . . .
C28 C 0.1486(13) 0.9132(16) 0.4861(9) 0.168(9) Uani 1 1 d . . . . .
H28A H 0.077290 0.916843 0.499842 0.252 Uiso 1 1 calc R U . . .
H28B H 0.150413 0.963083 0.442280 0.252 Uiso 1 1 calc R U . . .
H28C H 0.172897 0.923930 0.523894 0.252 Uiso 1 1 calc R U . . .
C25A C 0.1876(12) 0.7667(10) 0.5544(8) 0.069(5) Uani 0.595(12) 1 d . . P C 1
H25C H 0.183349 0.808347 0.584102 0.083 Uiso 0.595(12) 1 calc R U P C 1
H25D H 0.117091 0.767985 0.557270 0.083 Uiso 0.595(12) 1 calc R U P C 1
C29 C 0.4797(5) 0.3761(4) 0.5880(3) 0.0346(13) Uani 1 1 d . . . . .
C30 C 0.4866(9) 0.3219(5) 0.6653(4) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.414750 0.322639 0.674861 0.077 Uiso 1 1 calc R U . C 1
C31 C 0.4481(12) 0.2507(9) 0.6870(7) 0.054(4) Uani 0.595(12) 1 d . . P C 2
H31A H 0.468753 0.214934 0.649846 0.065 Uiso 0.595(12) 1 calc R U P C 2
H31B H 0.371219 0.281231 0.692539 0.065 Uiso 0.595(12) 1 calc R U P C 2
C32 C 0.4891(11) 0.1736(6) 0.7622(5) 0.085(4) Uani 1 1 d . . . . .
H32 H 0.468168 0.214554 0.796588 0.102 Uiso 1 1 calc R U . C 1
C33 C 0.5954(19) 0.098(2) 0.7734(13) 0.217(13) Uani 1 1 d . . . . .
H33A H 0.640238 0.127635 0.779290 0.326 Uiso 1 1 calc R U . . .
H33B H 0.623606 0.070283 0.732362 0.326 Uiso 1 1 calc R U . . .
H33C H 0.592496 0.047280 0.816133 0.326 Uiso 1 1 calc R U . . .
C34 C 0.4146(12) 0.1288(11) 0.7721(8) 0.112(5) Uani 1 1 d . . . . .
H34A H 0.345964 0.179380 0.760967 0.168 Uiso 1 1 calc R U . . .
H34B H 0.410351 0.091672 0.821469 0.168 Uiso 1 1 calc R U . . .
H34C H 0.437524 0.085370 0.740566 0.168 Uiso 1 1 calc R U . . .
C31A C 0.5388(14) 0.2224(12) 0.6905(8) 0.040(4) Uani 0.405(12) 1 d . . P C 1
H31C H 0.610797 0.209453 0.697082 0.048 Uiso 0.405(12) 1 calc R U P C 1
H31D H 0.543133 0.190577 0.653631 0.048 Uiso 0.405(12) 1 calc R U P C 1
C35 C 0.6236(6) 0.5069(5) 0.5797(4) 0.0511(18) Uani 1 1 d . . . . .
H35 H 0.607802 0.484522 0.546278 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7175(8) 0.5174(8) 0.5695(6) 0.083(3) Uani 1 1 d . . . . .
H36 H 0.766615 0.501309 0.530356 0.100 Uiso 1 1 calc R U . . .
C37 C 0.7376(9) 0.5532(10) 0.6198(6) 0.096(4) Uani 1 1 d . . . . .
H37 H 0.800664 0.561965 0.614385 0.115 Uiso 1 1 calc R U . . .
C38 C 0.6637(10) 0.5755(9) 0.6777(6) 0.095(4) Uani 1 1 d . . . . .
H38 H 0.675824 0.599799 0.711586 0.114 Uiso 1 1 calc R U . . .
C39 C 0.5734(7) 0.5614(6) 0.6840(4) 0.057(2) Uani 1 1 d . . . . .
C40 C 0.4918(8) 0.5810(6) 0.7407(4) 0.058(2) Uani 1 1 d . . . . .
C41 C 0.4933(11) 0.6094(7) 0.7998(6) 0.084(3) Uani 1 1 d . . . . .
H41 H 0.551485 0.620156 0.805057 0.101 Uiso 1 1 calc R U . . .
C42 C 0.4082(13) 0.6219(7) 0.8515(5) 0.098(5) Uani 1 1 d . . . . .
H42 H 0.408525 0.641735 0.891768 0.118 Uiso 1 1 calc R U . . .
C43 C 0.3265(11) 0.6061(6) 0.8444(5) 0.079(3) Uani 1 1 d . . . . .
H43 H 0.269782 0.613005 0.880101 0.095 Uiso 1 1 calc R U . . .
C44 C 0.3250(8) 0.5792(5) 0.7839(4) 0.055(2) Uani 1 1 d . . . . .
H44 H 0.266467 0.569439 0.778031 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 1.881(4) . ?
Co1 O1 1.881(4) . ?
Co1 N4 1.911(5) . ?
Co1 N3 1.924(6) . ?
Co1 N2 1.933(6) . ?
Co1 N1 1.943(5) . ?
Cl1 Cl1A 0.84(4) . ?
C1 O2 1.205(8) . ?
C1 O1 1.294(8) . ?
C1 C2 1.489(11) . ?
N1 C2 1.460(11) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
C2 C3 1.323(12) . ?
3 C4 1.443(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N3 C13 1.343(9) . ?
N3 C17 1.348(9) . ?
O3 C7 1.267(8) . ?
Co2 O5 1.867(5) . ?
Co2 O7 1.879(4) . ?
Co2 N7 1.927(5) . ?
Co2 N8 1.928(6) . ?
Co2 N6 1.931(5) . ?
Co2 N5 1.946(5) . ?
N2 C8 1.460(9) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C5 C4 1.52(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C24 1.474(11) . ?
N5 H5D 0.9100 . ?
N5 H5E 0.9100 . ?
O5 C23 1.296(8) . ?
O4 C7 1.246(8) . ?
C4 C6 1.49(2) . ?
C4 H4 1.0000 . ?
N4 C22 1.340(9) . ?
N4 C18 1.363(9) . ?
O7 C29 1.281(7) . ?
C7 C8 1.513(10) . ?
N7 C35 1.335(10) . ?
N7 C39 1.361(10) . ?
O6 C23 1.231(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N6 C30 1.475(9) . ?
N6 H6D 0.9100 . ?
N6 H6E 0.9100 . ?
O8 C29 1.242(8) . ?
N8 C44 1.349(10) . ?
N8 C40 1.362(10) . ?
C8 C9 1.398(15) . ?
C8 C9A 1.418(17) . ?
C8 H8 1.0000 . ?
C9 C10 1.67(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.53(3) . ?
C10 C12 1.53(3) . ?
C10 C9A 1.65(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C13 C14 1.362(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.469(10) . ?
C18 C19 1.398(10) . ?
C19 C20 1.385(11) . ?
C19 H19 0.9500 . ?
C21 C20 1.358(12) . ?
C21 C22 1.419(10) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.539(11) . ?
C24 C25A 1.367(17) . ?
C24 C25 1.409(17) . ?
C24 H24 1.0000 . ?
C25 C26 1.64(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.46(3) . ?
C26 C28 1.51(2) . ?
C26 C25A 1.601(18) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C29 C30 1.512(10) . ?
C30 C31 1.371(16) . ?
C30 C31A 1.393(18) . ?
C30 H30 1.0000 . ?
C31 C32 1.643(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.465(19) . ?
C32 C33 1.48(3) . ?
C32 C31A 1.578(19) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C35 C36 1.388(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.422(17) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.442(13) . ?
C40 C41 1.392(12) . ?
C41 C42 1.401(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.339(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.406(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 89.34(19) . . ?
O3 Co1 N4 176.1(2) . . ?
O1 Co1 N4 94.0(2) . . ?
O3 Co1 N3 93.5(2) . . ?
O1 Co1 N3 176.0(2) . . ?
N4 Co1 N3 83.2(2) . . ?
O3 Co1 N2 86.5(2) . . ?
O1 Co1 N2 88.7(2) . . ?
N4 Co1 N2 91.5(2) . . ?
N3 Co1 N2 94.3(2) . . ?
O3 Co1 N1 88.6(2) . . ?
O1 Co1 N1 86.4(2) . . ?
N4 Co1 N1 93.6(2) . . ?
N3 Co1 N1 90.8(2) . . ?
N2 Co1 N1 173.1(2) . . ?
O2 C1 O1 122.5(6) . . ?
O2 C1 C2 121.7(6) . . ?
O1 C1 C2 115.8(6) . . ?
C2 N1 Co1 108.8(4) . . ?
C2 N1 H1A 109.9 . . ?
Co1 N1 H1A 109.9 . . ?
C2 N1 H1B 109.9 . . ?
Co1 N1 H1B 109.9 . . ?
H1A N1 H1B 108.3 . . ?
C1 O1 Co1 115.8(4) . . ?
C3 C2 N1 123.5(8) . . ?
C3 C2 C1 123.9(8) . . ?
N1 C2 C1 112.5(6) . . ?
C2 C3 C4 135.0(10) . . ?
C2 C3 H3A 103.4 . . ?
C4 C3 H3A 103.4 . . ?
C2 C3 H3B 103.4 . . ?
C4 C3 H3B 103.4 . . ?
H3A C3 H3B 105.2 . . ?
C13 N3 C17 119.0(6) . . ?
C13 N3 Co1 125.7(5) . . ?
C17 N3 Co1 115.2(5) . . ?
C7 O3 Co1 115.6(4) . . ?
O5 Co2 O7 90.41(19) . . ?
O5 Co2 N7 175.9(2) . . ?
O7 Co2 N7 92.8(2) . . ?
O5 Co2 N8 93.4(2) . . ?
O7 Co2 N8 175.3(2) . . ?
N7 Co2 N8 83.5(3) . . ?
O5 Co2 N6 88.67(19) . . ?
O7 Co2 N6 86.59(19) . . ?
N7 Co2 N6 94.1(2) . . ?
N8 Co2 N6 90.8(2) . . ?
O5 Co2 N5 86.8(2) . . ?
O7 Co2 N5 88.9(2) . . ?
N7 Co2 N5 90.7(2) . . ?
N8 Co2 N5 94.0(2) . . ?
N6 Co2 N5 173.6(2) . . ?
C8 N2 Co1 110.0(4) . . ?
C8 N2 H2A 109.7 . . ?
Co1 N2 H2A 109.7 . . ?
C8 N2 H2B 109.7 . . ?
Co1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 N5 Co2 109.8(5) . . ?
C24 N5 H5D 109.7 . . ?
Co2 N5 H5D 109.7 . . ?
C24 N5 H5E 109.7 . . ?
Co2 N5 H5E 109.7 . . ?
H5D N5 H5E 108.2 . . ?
C23 O5 Co2 116.7(4) . . ?
C3 C4 C6 104.8(15) . . ?
C3 C4 C5 109.3(14) . . ?
C6 C4 C5 119(2) . . ?
C3 C4 H4 107.6 . . ?
C6 C4 H4 107.6 . . ?
C5 C4 H4 107.6 . . ?
C22 N4 C18 121.0(6) . . ?
C22 N4 Co1 124.4(5) . . ?
C18 N4 Co1 114.5(4) . . ?
C29 O7 Co2 115.9(4) . . ?
O4 C7 O3 122.7(6) . . ?
O4 C7 C8 120.1(6) . . ?
O3 C7 C8 117.1(6) . . ?
C35 N7 C39 121.2(7) . . ?
C35 N7 Co2 125.2(5) . . ?
C39 N7 Co2 113.6(5) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 N6 Co2 109.9(4) . . ?
C30 N6 H6D 109.7 . . ?
Co2 N6 H6D 109.7 . . ?
C30 N6 H6E 109.7 . . ?
Co2 N6 H6E 109.7 . . ?
H6D N6 H6E 108.2 . . ?
C44 N8 C40 121.5(7) . . ?
C44 N8 Co2 124.3(5) . . ?
C40 N8 Co2 114.0(5) . . ?
C9 C8 N2 120.6(10) . . ?
C9A C8 N2 125.6(9) . . ?
C9 C8 C7 118.1(9) . . ?
C9A C8 C7 117.9(10) . . ?
N2 C8 C7 110.4(6) . . ?
C9A C8 H8 98.3 . . ?
N2 C8 H8 98.3 . . ?
C7 C8 H8 98.3 . . ?
C8 C9 C10 111.1(11) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C12 111.6(11) . . ?
C11 C10 C9A 91(2) . . ?
C12 C10 C9A 128.5(14) . . ?
C11 C10 C9 128.6(18) . . ?
C12 C10 C9 88.0(15) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C9A C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9A C10 110.8(16) . . ?
C8 C9A H9A1 109.5 . . ?
C10 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
C10 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 108.1 . . ?
N3 C13 C14 121.5(7) . . ?
N3 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.0(8) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 118.0(7) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
N3 C17 C16 122.3(7) . . ?
N3 C17 C18 112.9(6) . . ?
C16 C17 C18 124.7(6) . . ?
N4 C18 C19 120.3(7) . . ?
N4 C18 C17 113.9(6) . . ?
C19 C18 C17 125.8(7) . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C20 C21 C22 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C20 C19 119.5(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N4 C22 C21 119.4(7) . . ?
N4 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O6 C23 O5 125.2(6) . . ?
O6 C23 C24 119.6(7) . . ?
O5 C23 C24 115.2(7) . . ?
C25A C24 N5 120.9(11) . . ?
C25 C24 N5 123.8(11) . . ?
C25A C24 C23 123.9(11) . . ?
C25 C24 C23 115.5(11) . . ?
N5 C24 C23 110.1(6) . . ?
C25A C24 H24 97.6 . . ?
N5 C24 H24 97.6 . . ?
C23 C24 H24 97.6 . . ?
C24 C25 C26 112.3(14) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C27 C26 C28 115.3(12) . . ?
C27 C26 C25A 128.9(17) . . ?
C28 C26 C25A 89.2(13) . . ?
C27 C26 C25 89.1(15) . . ?
C28 C26 C25 126.5(13) . . ?
C27 C26 H26 107.1 . . ?
C28 C26 H26 107.1 . . ?
C25A C26 H26 107.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25A C26 117.4(12) . . ?
C24 C25A H25C 107.9 . . ?
C26 C25A H25C 107.9 . . ?
C24 C25A H25D 107.9 . . ?
C26 C25A H25D 107.9 . . ?
H25C C25A H25D 107.2 . . ?
O8 C29 O7 124.6(6) . . ?
O8 C29 C30 118.8(6) . . ?
O7 C29 C30 116.5(5) . . ?
C31 C30 N6 122.5(9) . . ?
C31A C30 N6 120.3(9) . . ?
C31 C30 C29 115.7(9) . . ?
C31A C30 C29 125.4(9) . . ?
N6 C30 C29 110.1(5) . . ?
C31A C30 H30 96.8 . . ?
N6 C30 H30 96.8 . . ?
C29 C30 H30 96.8 . . ?
C30 C31 C32 113.2(11) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C34 C32 C33 110.6(15) . . ?
C34 C32 C31A 128.3(12) . . ?
C33 C32 C31A 86.7(15) . . ?
C34 C32 C31 94.4(12) . . ?
C33 C32 C31 126.8(13) . . ?
C34 C32 H32 109.4 . . ?
C33 C32 H32 109.4 . . ?
C31A C32 H32 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C31A C32 115.9(12) . . ?
C30 C31A H31C 108.3 . . ?
C32 C31A H31C 108.3 . . ?
C30 C31A H31D 108.3 . . ?
C32 C31A H31D 108.3 . . ?
H31C C31A H31D 107.4 . . ?
N7 C35 C36 121.8(9) . . ?
N7 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C35 C36 C37 117.6(11) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 H36 121.2 . . ?
C38 C37 C36 119.9(9) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 118.4(10) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
N7 C39 C38 121.2(10) . . ?
N7 C39 C40 114.9(7) . . ?
C38 C39 C40 123.9(9) . . ?
N8 C40 C41 119.1(10) . . ?
N8 C40 C39 113.9(6) . . ?
C41 C40 C39 126.9(9) . . ?
C40 C41 C42 119.4(11) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 120.3(9) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
N8 C44 C43 119.9(9) . . ?
N8 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_mo_sgs_acr_76r1_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2060294'
loop_
_audit_author_name
_audit_author_address
'Krishna K. Damodaran'
;University of Iceland
Iceland
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_mo_sgs_acr_76r1_0ma_a_sq 
;
PROBLEM: D-H Without Acceptor       N2       --H2D      .     Please Check 
RESPONSE: This is an NH2 group and one of the hydrogen atoms
is hydrogen bonded to carboxylate moiety
;
# end Validation Reply Form
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H16 Co N4 O4, F6 P'
_chemical_formula_sum            'C14 H16 Co F6 N4 O4 P'
_chemical_formula_weight         508.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.0340(16)
_cell_length_b                   8.2876(6)
_cell_length_c                   25.1217(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4379.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0652 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.9325. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ROD
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            209480
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.179
_diffrn_reflns_theta_min         3.100
_diffrn_ambient_temperature      171.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4010
_reflns_number_total             4862
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+2.0972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C2(H2A,H2B), N2(H2C,H2D), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43066(2) 0.70103(3) 0.65551(2) 0.01722(9) Uani 1 1 d . . . . .
P1 P 0.37857(3) 0.48102(7) 0.46401(2) 0.02533(13) Uani 1 1 d . . . . .
F1 F 0.42662(7) 0.61756(17) 0.48472(6) 0.0423(4) Uani 1 1 d . . . . .
C1 C 0.36726(11) 0.4181(3) 0.65878(9) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.45504(9) 0.52874(19) 0.60685(7) 0.0221(4) Uani 1 1 d . . . . .
H1A H 0.441225 0.551262 0.573334 0.026 Uiso 1 1 calc R . . . .
H1B H 0.498091 0.518143 0.606069 0.026 Uiso 1 1 calc R . . . .
O1 O 0.36354(7) 0.56430(16) 0.67608(6) 0.0246(3) Uani 1 1 d . . . . .
F2 F 0.40284(7) 0.51158(19) 0.40465(6) 0.0447(4) Uani 1 1 d . . . . .
C2 C 0.42528(10) 0.3781(2) 0.62649(9) 0.0252(4) Uani 1 1 d . . . . .
H2A H 0.456034 0.317746 0.648723 0.030 Uiso 1 1 calc R . . . .
H2B H 0.413223 0.309002 0.595967 0.030 Uiso 1 1 calc R . . . .
N2 N 0.40574(8) 0.84959(19) 0.71110(7) 0.0218(4) Uani 1 1 d . . . . .
H2C H 0.426630 0.945027 0.707221 0.026 Uiso 1 1 calc R . . . .
H2D H 0.363200 0.868878 0.709441 0.026 Uiso 1 1 calc R . . . .
O2 O 0.32653(9) 0.3151(2) 0.66765(9) 0.0482(5) Uani 1 1 d . . . . .
O3 O 0.48551(6) 0.60861(15) 0.70663(5) 0.0207(3) Uani 1 1 d . . . . .
F3 F 0.33202(8) 0.34351(19) 0.44474(7) 0.0537(4) Uani 1 1 d . . . . .
C3 C 0.47709(10) 0.6593(2) 0.75471(8) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.37891(8) 0.81165(19) 0.60425(7) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.42226(10) 0.7748(2) 0.76258(8) 0.0237(4) Uani 1 1 d . . . . .
H4A H 0.385035 0.715902 0.776877 0.028 Uiso 1 1 calc R . . . .
H4B H 0.434318 0.859409 0.788491 0.028 Uiso 1 1 calc R . . . .
N4 N 0.49586(8) 0.84223(18) 0.62901(7) 0.0193(3) Uani 1 1 d . . . . .
O4 O 0.51018(8) 0.61773(17) 0.79258(6) 0.0293(4) Uani 1 1 d . . . . .
F4 F 0.35640(7) 0.4523(2) 0.52423(6) 0.0480(4) Uani 1 1 d . . . . .
F6 F 0.32474(7) 0.61201(18) 0.45620(7) 0.0462(4) Uani 1 1 d . . . . .
C6 C 0.28274(12) 0.8755(3) 0.55931(11) 0.0389(6) Uani 1 1 d . . . . .
H6 H 0.238817 0.854885 0.553719 0.047 Uiso 1 1 calc R . . . .
C5 C 0.31672(11) 0.7863(3) 0.59603(10) 0.0304(5) Uani 1 1 d . . . . .
H5 H 0.295514 0.705052 0.615942 0.036 Uiso 1 1 calc R . . . .
F5 F 0.43403(7) 0.35022(19) 0.47222(7) 0.0465(4) Uani 1 1 d . . . . .
C7 C 0.31301(13) 0.9939(3) 0.53111(10) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.290218 1.055649 0.505610 0.044 Uiso 1 1 calc R . . . .
C8 C 0.37684(12) 1.0234(2) 0.53978(9) 0.0305(5) Uani 1 1 d . . . . .
H8 H 0.398241 1.105885 0.520585 0.037 Uiso 1 1 calc R . . . .
C9 C 0.40919(10) 0.9307(2) 0.57694(8) 0.0228(4) Uani 1 1 d . . . . .
C10 C 0.47611(10) 0.9474(2) 0.59094(8) 0.0214(4) Uani 1 1 d . . . . .
C11 C 0.51750(11) 1.0604(2) 0.56933(9) 0.0281(5) Uani 1 1 d . . . . .
H11 H 0.503170 1.134709 0.543153 0.034 Uiso 1 1 calc R . . . .
C12 C 0.57990(12) 1.0629(3) 0.58657(10) 0.0324(5) Uani 1 1 d . . . . .
H12 H 0.608954 1.139606 0.572490 0.039 Uiso 1 1 calc R . . . .
C13 C 0.59972(11) 0.9527(3) 0.62455(10) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.642603 0.952014 0.636418 0.038 Uiso 1 1 calc R . . . .
C14 C 0.55653(10) 0.8440(3) 0.64490(9) 0.0254(4) Uani 1 1 d . . . . .
H14 H 0.570211 0.768278 0.670897 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.9485(17) . ?
Co1 O1 1.8825(14) . ?
Co1 N2 1.9339(17) . ?
Co1 O3 1.8887(14) . ?
Co1 N3 1.9194(17) . ?
Co1 N4 1.9218(17) . ?
P1 F1 1.6039(14) . ?
P1 F2 1.5963(15) . ?
P1 F3 1.5785(15) . ?
P1 F4 1.6009(15) . ?
P1 F6 1.5809(14) . ?
P1 F5 1.6057(15) . ?
C1 O1 1.290(3) . ?
C1 C2 1.503(3) . ?
C1 O2 1.229(3) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.481(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 C4 1.476(3) . ?
O3 C3 1.291(2) . ?
C3 C4 1.512(3) . ?
C3 O4 1.228(2) . ?
N3 C5 1.341(3) . ?
N3 C9 1.360(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C10 1.359(2) . ?
N4 C14 1.337(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.382(3) . ?
C6 C7 1.367(4) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.457(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 85.90(7) . . ?
O1 Co1 N2 88.96(7) . . ?
O1 Co1 O3 91.57(6) . . ?
O1 Co1 N3 92.66(7) . . ?
O1 Co1 N4 175.36(7) . . ?
N2 Co1 N1 172.25(7) . . ?
O3 Co1 N1 88.20(7) . . ?
O3 Co1 N2 86.15(7) . . ?
O3 Co1 N3 175.14(7) . . ?
O3 Co1 N4 92.67(7) . . ?
N3 Co1 N1 94.49(7) . . ?
N3 Co1 N2 91.53(7) . . ?
N3 Co1 N4 83.19(7) . . ?
N4 Co1 N1 92.35(7) . . ?
N4 Co1 N2 93.20(7) . . ?
F1 P1 F5 88.68(8) . . ?
F2 P1 F1 89.40(9) . . ?
F2 P1 F4 178.17(9) . . ?
F2 P1 F5 89.70(9) . . ?
F3 P1 F1 178.51(9) . . ?
F3 P1 F2 91.52(9) . . ?
F3 P1 F4 90.09(9) . . ?
F3 P1 F6 90.77(9) . . ?
F3 P1 F5 90.15(9) . . ?
F4 P1 F1 88.97(9) . . ?
F4 P1 F5 89.41(9) . . ?
F6 P1 F1 90.40(8) . . ?
F6 P1 F2 90.24(8) . . ?
F6 P1 F4 90.62(9) . . ?
F6 P1 F5 179.08(9) . . ?
O1 C1 C2 116.00(18) . . ?
O2 C1 O1 123.3(2) . . ?
O2 C1 C2 120.7(2) . . ?
Co1 N1 H1A 110.3 . . ?
Co1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.5 . . ?
C2 N1 Co1 107.31(12) . . ?
C2 N1 H1A 110.3 . . ?
C2 N1 H1B 110.3 . . ?
C1 O1 Co1 115.32(14) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N1 C2 C1 109.70(16) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
Co1 N2 H2C 110.2 . . ?
Co1 N2 H2D 110.2 . . ?
H2C N2 H2D 108.5 . . ?
C4 N2 Co1 107.55(12) . . ?
C4 N2 H2C 110.2 . . ?
C4 N2 H2D 110.2 . . ?
C3 O3 Co1 114.85(12) . . ?
O3 C3 C4 115.66(18) . . ?
O4 C3 O3 123.75(18) . . ?
O4 C3 C4 120.58(19) . . ?
C5 N3 Co1 125.57(15) . . ?
C5 N3 C9 119.54(19) . . ?
C9 N3 Co1 114.79(14) . . ?
N2 C4 C3 109.33(17) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C10 N4 Co1 114.60(14) . . ?
C14 N4 Co1 125.74(14) . . ?
C14 N4 C10 119.65(18) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.3(2) . . ?
N3 C5 C6 121.6(2) . . ?
N3 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.9(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(2) . . ?
C9 C8 H8 120.5 . . ?
N3 C9 C8 120.8(2) . . ?
N3 C9 C10 113.57(17) . . ?
C8 C9 C10 125.7(2) . . ?
N4 C10 C9 113.81(17) . . ?
N4 C10 C11 121.1(2) . . ?
C11 C10 C9 125.12(19) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
N4 C14 C13 121.7(2) . . ?
N4 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?

_platon_squeeze_details          (replace
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.008 0.302 187 31 ' '
2 0.250 -0.048 0.802 187 31 ' '
3 0.750 -0.004 0.198 187 31 ' '
4 0.750 -0.049 0.698 187 31 ' '

_olex2_submission_special_instructions 'No special instructions were received'
