# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_complex-2
_database_code_depnum_ccdc_archive 'CCDC 2283816'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 Co N6 O4, Cl O4, 1.5(H2 O)'
_chemical_formula_sum            'C26 H33 Cl Co N6 O9.50'
_chemical_formula_weight         675.96
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.3511(8)
_cell_length_b                   44.872(4)
_cell_length_c                   8.0328(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.781(3)
_cell_angle_gamma                90
_cell_volume                     2982.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            42757
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.505
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5025
_reflns_number_total             6145
_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       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6145
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+4.9204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H) groups, All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N5-H5
 0.9 with sigma of 0.01
 N6-H6
 0.9 with sigma of 0.01
 H7B-O7
 0.9 with sigma of 0.02
 Cl2-O14
 0.94 with sigma of 0.02
 Cl2-O15
 2.24 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) O8(0.5) O11(0.5) O10(0.5) O13(0.5) O14(0.5) O6(0.6)
 H6D(0.6) H6E(0.6) O5(0.4) H5A(0.4) H5B(0.4) O7(0.5) H7A(0.5) O9(0.5) H7B(0.5)
 O12(0.5) O15(0.5)
 Fixed X: H7B(0.37598)
 Fixed Y: H7B(0.655331)
 Fixed Z: H7B(0.17697)
4.a Free rotating group:
 O6(H6D,H6E,O5,H5A,H5B,O7,H7A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C12(H12), C9(H9), C4(H4), C7(H7), C23(H23), C22(H22),
 C21(H21), C26(H26), C25(H25), C24(H24)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Co Co 0.81342(5) 0.61646(2) 0.63116(5) 0.02358(13) Uani 1 1 d . . . . .
O2 O 0.6293(3) 0.59933(5) 0.4993(3) 0.0268(5) Uani 1 1 d . . . . .
O4 O 0.3464(3) 0.58165(5) 0.3543(3) 0.0317(5) Uani 1 1 d . . . . .
O1 O 0.6844(3) 0.65097(5) 0.6455(3) 0.0269(5) Uani 1 1 d . . . . .
O3 O 0.4857(3) 0.69493(5) 0.5679(4) 0.0434(6) Uani 1 1 d . . . . .
N2 N 0.9480(3) 0.58257(6) 0.6242(3) 0.0286(6) Uani 1 1 d . . . . .
N1 N 0.9942(3) 0.63341(6) 0.7633(3) 0.0286(6) Uani 1 1 d . . . . .
N3 N 0.8808(3) 0.63293(6) 0.4292(3) 0.0272(6) Uani 1 1 d . . . . .
N5 N 1.0280(4) 0.64095(7) 0.3952(4) 0.0365(7) Uani 1 1 d D . . . .
N4 N 0.7310(3) 0.60052(6) 0.8265(3) 0.0260(6) Uani 1 1 d . . . . .
N6 N 0.6040(4) 0.61252(7) 0.8863(4) 0.0346(7) Uani 1 1 d D . . . .
C19 C 0.6191(4) 0.57124(7) 0.4516(4) 0.0248(7) Uani 1 1 d . . . . .
C18 C 0.4685(4) 0.56066(7) 0.3687(4) 0.0275(7) Uani 1 1 d . . . . .
C20 C 0.1951(4) 0.57237(9) 0.2643(5) 0.0401(9) Uani 1 1 d . . . . .
H20A H 0.210788 0.566079 0.150821 0.060 Uiso 1 1 calc R U . . .
H20B H 0.118444 0.589017 0.257089 0.060 Uiso 1 1 calc R U . . .
H20C H 0.152223 0.555670 0.323328 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4498(4) 0.53222(8) 0.3063(4) 0.0319(7) Uani 1 1 d . . . . .
H17 H 0.347138 0.526147 0.251081 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5789(5) 0.51188(8) 0.3222(4) 0.0341(8) Uani 1 1 d . . . . .
C16 C 0.5549(5) 0.48138(8) 0.2449(5) 0.0436(9) Uani 1 1 d . . . . .
H16A H 0.549352 0.482966 0.122571 0.065 Uiso 1 1 calc R U . . .
H16B H 0.454052 0.472792 0.272940 0.065 Uiso 1 1 calc R U . . .
H16C H 0.645780 0.468533 0.288868 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7245(4) 0.52111(8) 0.4065(4) 0.0336(8) Uani 1 1 d . . . . .
H14 H 0.812427 0.507500 0.421814 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7470(4) 0.55034(7) 0.4712(4) 0.0296(7) Uani 1 1 d . . . . .
C12 C 0.9039(4) 0.55756(8) 0.5564(4) 0.0309(7) Uani 1 1 d . . . . .
H12 H 0.983201 0.542275 0.563285 0.037 Uiso 1 1 calc R U . . .
C11 C 1.1160(4) 0.58670(9) 0.7060(5) 0.0364(8) Uani 1 1 d . . . . .
H11A H 1.186671 0.592466 0.621808 0.044 Uiso 1 1 calc R U . . .
H11B H 1.157796 0.567977 0.760753 0.044 Uiso 1 1 calc R U . . .
C10 C 1.1129(4) 0.61110(8) 0.8352(4) 0.0365(8) Uani 1 1 d . . . . .
H10A H 1.081282 0.602843 0.940304 0.044 Uiso 1 1 calc R U . . .
H10B H 1.221141 0.620295 0.861121 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0197(4) 0.66138(8) 0.7897(4) 0.0326(8) Uani 1 1 d . . . . .
H9 H 1.121019 0.667112 0.849496 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9071(4) 0.68438(8) 0.7358(4) 0.0303(7) Uani 1 1 d . . . . .
C1 C 0.7457(4) 0.67795(7) 0.6690(4) 0.0277(7) Uani 1 1 d . . . . .
C2 C 0.6404(4) 0.70267(7) 0.6296(4) 0.0336(8) Uani 1 1 d . . . . .
C3 C 0.3708(6) 0.71779(10) 0.5297(8) 0.0669(14) Uani 1 1 d . . . . .
H3A H 0.363398 0.729680 0.630675 0.100 Uiso 1 1 calc R U . . .
H3B H 0.265119 0.708978 0.490074 0.100 Uiso 1 1 calc R U . . .
H3C H 0.404030 0.730609 0.441684 0.100 Uiso 1 1 calc R U . . .
C4 C 0.6958(5) 0.73137(8) 0.6529(5) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.623262 0.747411 0.623610 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8565(5) 0.73770(8) 0.7187(5) 0.0444(9) Uani 1 1 d . . . . .
C6 C 0.9108(6) 0.76995(9) 0.7390(7) 0.0614(13) Uani 1 1 d . . . . .
H6A H 1.027051 0.770640 0.778524 0.092 Uiso 1 1 calc R U . . .
H6B H 0.851910 0.779822 0.821058 0.092 Uiso 1 1 calc R U . . .
H6C H 0.888553 0.780191 0.630609 0.092 Uiso 1 1 calc R U . . .
C7 C 0.9589(5) 0.71439(8) 0.7593(5) 0.0393(9) Uani 1 1 d . . . . .
H7 H 1.067888 0.718336 0.804553 0.047 Uiso 1 1 calc R U . . .
C23 C 1.0146(5) 0.65325(8) 0.2370(4) 0.0385(9) Uani 1 1 d . . . . .
H23 H 1.100392 0.660535 0.181817 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8553(5) 0.65299(9) 0.1750(5) 0.0477(10) Uani 1 1 d . . . . .
H22 H 0.808170 0.659992 0.067859 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7758(4) 0.64078(8) 0.2956(4) 0.0373(9) Uani 1 1 d . . . . .
H21 H 0.661989 0.638192 0.286196 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5597(4) 0.59560(9) 1.0123(4) 0.0373(8) Uani 1 1 d . . . . .
H26 H 0.472944 0.599429 1.074573 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6637(4) 0.57202(8) 1.0325(4) 0.0332(8) Uani 1 1 d . . . . .
H25 H 0.664341 0.556261 1.111550 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7670(4) 0.57572(7) 0.9155(4) 0.0255(7) Uani 1 1 d . . . . .
H24 H 0.852422 0.562474 0.899834 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4234(2) 0.68422(4) 0.0716(2) 0.0341(4) Uani 0.5 1 d . . P A 1
O8 O 0.2746(7) 0.70010(13) 0.0678(8) 0.0502(14) Uani 0.5 1 d . . P A 1
O11 O 0.4212(7) 0.65893(14) 0.1880(8) 0.0545(15) Uani 0.5 1 d . . P A 1
O10 O 0.4284(8) 0.67117(18) -0.0880(8) 0.076(2) Uani 0.5 1 d . . P A 1
Cl2 Cl 1.000000 0.500000 0.000000 0.0467(3) Uani 1 2 d DS . P . .
O13 O 0.8266(7) 0.50326(15) -0.0234(9) 0.0621(17) Uani 0.5 1 d . . P B 2
O14 O 0.9452(10) 0.47097(16) 0.0560(9) 0.082(2) Uani 0.5 1 d D . P B 2
O6 O 0.3411(5) 0.63673(9) 0.5752(5) 0.0420(10) Uani 0.6 1 d G . P C 2
H6D H 0.396057 0.653224 0.596098 0.063 Uiso 0.6 1 d G U P C 2
H6E H 0.379608 0.629093 0.489664 0.063 Uiso 0.6 1 d G U P C 2
O5 O 0.3908(4) 0.64234(11) 0.3960(5) 0.0455(17) Uani 0.4 1 d G . P C 1
H5A H 0.431377 0.628642 0.465693 0.068 Uiso 0.4 1 d G U P C 1
H5B H 0.456145 0.657411 0.416085 0.068 Uiso 0.4 1 d G U P C 1
O7 O 0.3754(8) 0.6617(2) 0.0692(6) 0.083(2) Uani 0.5 1 d DG . P C 2
H7A H 0.477840 0.665938 0.089922 0.124 Uiso 0.5 1 d G U P C 2
O9 O 0.5512(8) 0.70089(15) 0.1197(15) 0.108(4) Uani 0.5 1 d . . P A 1
H5 H 1.123(3) 0.6384(9) 0.466(4) 0.041(11) Uiso 1 1 d D . . . .
H6 H 0.562(5) 0.6300(5) 0.842(5) 0.052(12) Uiso 1 1 d D . . . .
H7B H 0.375980 0.655331 0.176970 0.078 Uiso 0.5 1 d D U P D 2
O12 O 0.9576(10) 0.52080(19) 0.1217(10) 0.086(2) Uani 0.5 1 d . . P B 1
O15 O 0.9334(10) 0.50402(19) -0.1736(9) 0.086(2) Uani 0.5 1 d D . P B 1


_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
Co O2 1.907(2) . ?
Co O1 1.899(2) . ?
Co N2 1.896(3) . ?
Co N1 1.884(3) . ?
Co N3 1.935(3) . ?
Co N4 1.934(3) . ?
O2 C19 1.317(4) . ?
O4 C18 1.381(4) . ?
O4 C20 1.431(4) . ?
O1 C1 1.318(4) . ?
O3 C2 1.365(4) . ?
O3 C3 1.410(5) . ?
N2 C12 1.280(4) . ?
N2 C11 1.478(4) . ?
N1 C10 1.471(4) . ?
N1 C9 1.286(4) . ?
N3 N5 1.344(4) . ?
N3 C21 1.338(4) . ?
N5 C23 1.376(5) . ?
N5 H5 0.915(10) . ?
N4 N6 1.335(4) . ?
N4 C24 1.335(4) . ?
N6 C26 1.356(4) . ?
N6 H6 0.909(10) . ?
C19 C18 1.422(4) . ?
C19 C13 1.414(5) . ?
C18 C17 1.372(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C15 1.405(5) . ?
C15 C16 1.505(5) . ?
C15 C14 1.374(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.414(5) . ?
C13 C12 1.431(5) . ?
C12 H12 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.511(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.424(5) . ?
C8 C1 1.412(5) . ?
C8 C7 1.419(5) . ?
C1 C2 1.424(5) . ?
C2 C4 1.372(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.403(6) . ?
C5 C6 1.519(5) . ?
C5 C7 1.362(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.356(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.362(5) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.365(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.369(5) . ?
C24 H24 0.9500 . ?
Cl1 O8 1.429(6) . ?
Cl1 O11 1.472(6) . ?
Cl1 O10 1.415(7) . ?
Cl1 O9 1.318(7) . ?
Cl2 O13 1.442(6) 3_765 ?
Cl2 O13 1.442(6) . ?
Cl2 O14 1.471(6) 3_765 ?
Cl2 O14 1.471(6) . ?
Cl2 O12 1.430(7) 3_765 ?
Cl2 O12 1.430(7) . ?
Cl2 O15 1.441(7) . ?
Cl2 O15 1.441(7) 3_765 ?
O6 H6D 0.8747 . ?
O6 H6E 0.8676 . ?
O5 H5A 0.8689 . ?
O5 H5B 0.8704 . ?
O7 H7A 0.8700 . ?
O7 H7B 0.912(4) . ?
O12 O15 1.463(11) 3_765 ?

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
O2 Co N3 89.56(10) . . ?
O2 Co N4 87.32(10) . . ?
O1 Co O2 86.62(9) . . ?
O1 Co N3 88.34(11) . . ?
O1 Co N4 89.16(10) . . ?
N2 Co O2 95.57(11) . . ?
N2 Co O1 177.71(11) . . ?
N2 Co N3 92.35(11) . . ?
N2 Co N4 90.27(11) . . ?
N1 Co O2 179.45(11) . . ?
N1 Co O1 93.12(11) . . ?
N1 Co N2 84.68(12) . . ?
N1 Co N3 90.93(11) . . ?
N1 Co N4 92.19(11) . . ?
N4 Co N3 176.11(11) . . ?
C19 O2 Co 124.3(2) . . ?
C18 O4 C20 115.8(3) . . ?
C1 O1 Co 123.1(2) . . ?
C2 O3 C3 118.5(3) . . ?
C12 N2 Co 125.3(2) . . ?
C12 N2 C11 120.0(3) . . ?
C11 N2 Co 114.7(2) . . ?
C10 N1 Co 113.1(2) . . ?
C9 N1 Co 126.1(2) . . ?
C9 N1 C10 120.8(3) . . ?
N5 N3 Co 130.6(2) . . ?
C21 N3 Co 122.7(2) . . ?
C21 N3 N5 106.6(3) . . ?
N3 N5 C23 109.4(3) . . ?
N3 N5 H5 125(3) . . ?
C23 N5 H5 125(3) . . ?
N6 N4 Co 122.0(2) . . ?
C24 N4 Co 131.6(2) . . ?
C24 N4 N6 106.0(3) . . ?
N4 N6 C26 110.7(3) . . ?
N4 N6 H6 119(3) . . ?
C26 N6 H6 130(3) . . ?
O2 C19 C18 118.3(3) . . ?
O2 C19 C13 125.7(3) . . ?
C13 C19 C18 115.9(3) . . ?
O4 C18 C19 114.0(3) . . ?
C17 C18 O4 123.8(3) . . ?
C17 C18 C19 122.1(3) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C15 121.5(3) . . ?
C15 C17 H17 119.2 . . ?
C17 C15 C16 119.7(3) . . ?
C14 C15 C17 117.8(3) . . ?
C14 C15 C16 122.5(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.7(3) . . ?
C13 C14 H14 119.1 . . ?
C19 C13 C12 122.1(3) . . ?
C14 C13 C19 120.9(3) . . ?
C14 C13 C12 117.0(3) . . ?
N2 C12 C13 126.5(3) . . ?
N2 C12 H12 116.8 . . ?
C13 C12 H12 116.8 . . ?
N2 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
N2 C11 C10 107.0(3) . . ?
H11A C11 H11B 108.6 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
N1 C10 C11 107.3(3) . . ?
N1 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N1 C9 H9 117.6 . . ?
N1 C9 C8 124.7(3) . . ?
C8 C9 H9 117.6 . . ?
C1 C8 C9 121.7(3) . . ?
C1 C8 C7 120.2(3) . . ?
C7 C8 C9 118.1(3) . . ?
O1 C1 C8 125.1(3) . . ?
O1 C1 C2 117.9(3) . . ?
C8 C1 C2 117.0(3) . . ?
O3 C2 C1 114.1(3) . . ?
O3 C2 C4 125.0(3) . . ?
C4 C2 C1 120.9(3) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 119.0 . . ?
C2 C4 C5 121.9(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 119.3(4) . . ?
C7 C5 C4 118.2(3) . . ?
C7 C5 C6 122.5(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7 119.1 . . ?
C5 C7 C8 121.8(4) . . ?
C5 C7 H7 119.1 . . ?
N5 C23 H23 126.6 . . ?
C22 C23 N5 106.8(3) . . ?
C22 C23 H23 126.6 . . ?
C23 C22 H22 126.5 . . ?
C23 C22 C21 106.9(3) . . ?
C21 C22 H22 126.5 . . ?
N3 C21 C22 110.3(3) . . ?
N3 C21 H21 124.9 . . ?
C22 C21 H21 124.9 . . ?
N6 C26 H26 126.6 . . ?
N6 C26 C25 106.8(3) . . ?
C25 C26 H26 126.6 . . ?
C26 C25 H25 127.0 . . ?
C26 C25 C24 105.9(3) . . ?
C24 C25 H25 127.0 . . ?
N4 C24 C25 110.6(3) . . ?
N4 C24 H24 124.7 . . ?
C25 C24 H24 124.7 . . ?
O8 Cl1 O11 108.2(4) . . ?
O10 Cl1 O8 108.6(4) . . ?
O10 Cl1 O11 105.1(4) . . ?
O9 Cl1 O8 113.0(4) . . ?
O9 Cl1 O11 109.3(5) . . ?
O9 Cl1 O10 112.2(6) . . ?
O13 Cl2 O13 180.0 3_765 . ?
O13 Cl2 O14 77.4(4) . . ?
O13 Cl2 O14 102.6(4) 3_765 . ?
O12 Cl2 O13 108.3(4) . 3_765 ?
O12 Cl2 O13 71.7(4) 3_765 3_765 ?
O12 Cl2 O14 104.6(5) 3_765 3_765 ?
O12 Cl2 O14 75.4(5) . 3_765 ?
O12 Cl2 O12 180.0 3_765 . ?
O12 Cl2 O15 118.7(5) . . ?
O12 Cl2 O15 118.8(5) 3_765 3_765 ?
O12 Cl2 O15 61.3(5) . 3_765 ?
O12 Cl2 O15 61.2(5) 3_765 . ?
O15 Cl2 O13 112.8(4) . 3_765 ?
O15 Cl2 O13 67.2(4) 3_765 3_765 ?
O15 Cl2 O14 71.9(4) . 3_765 ?
O15 Cl2 O14 108.1(4) 3_765 3_765 ?
O15 Cl2 O15 180.0(2) . 3_765 ?
H6D O6 H6E 104.2 . . ?
H5A O5 H5B 104.5 . . ?
H7A O7 H7B 90.4 . . ?
Cl2 O12 O15 59.7(4) . 3_765 ?
Cl2 O15 O12 59.0(4) . 3_765 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6D O3 0.87 2.04 2.881(5) 161.0 . yes
O5 H5A O2 0.87 2.10 2.817(4) 139.2 . yes
O5 H5B O3 0.87 2.07 2.794(6) 139.6 . yes
N5 H5 O6 0.915(10) 1.917(14) 2.818(5) 168(4) 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co O2 C19 C18 173.4(2) . . . . ?
Co O2 C19 C13 -8.4(4) . . . . ?
Co O1 C1 C8 -20.1(4) . . . . ?
Co O1 C1 C2 162.1(2) . . . . ?
Co N2 C12 C13 0.9(5) . . . . ?
Co N2 C11 C10 24.9(3) . . . . ?
Co N1 C10 C11 36.2(3) . . . . ?
Co N1 C9 C8 6.3(5) . . . . ?
Co N3 N5 C23 -176.4(2) . . . . ?
Co N3 C21 C22 177.1(3) . . . . ?
Co N4 N6 C26 173.7(2) . . . . ?
Co N4 C24 C25 -173.0(2) . . . . ?
O2 Co O1 C1 -153.7(2) . . . . ?
O2 Co N2 C12 -4.0(3) . . . . ?
O2 Co N2 C11 176.1(2) . . . . ?
O2 C19 C18 O4 -2.5(4) . . . . ?
O2 C19 C18 C17 176.2(3) . . . . ?
O2 C19 C13 C14 -176.4(3) . . . . ?
O2 C19 C13 C12 3.6(5) . . . . ?
O4 C18 C17 C15 179.0(3) . . . . ?
O1 Co N1 C10 160.8(2) . . . . ?
O1 Co N1 C9 -20.5(3) . . . . ?
O1 C1 C2 O3 -1.1(4) . . . . ?
O1 C1 C2 C4 179.3(3) . . . . ?
O3 C2 C4 C5 179.4(4) . . . . ?
N2 Co N1 C10 -18.5(2) . . . . ?
N2 Co N1 C9 160.1(3) . . . . ?
N2 C11 C10 N1 -37.5(4) . . . . ?
N1 Co O1 C1 26.8(2) . . . . ?
N1 Co N2 C12 175.5(3) . . . . ?
N1 Co N2 C11 -4.4(2) . . . . ?
N1 C9 C8 C1 9.7(5) . . . . ?
N1 C9 C8 C7 -173.6(3) . . . . ?
N3 Co O1 C1 -64.1(2) . . . . ?
N3 Co N2 C12 -93.8(3) . . . . ?
N3 Co N2 C11 86.3(2) . . . . ?
N3 Co N1 C10 -110.8(2) . . . . ?
N3 Co N1 C9 67.9(3) . . . . ?
N3 N5 C23 C22 0.7(4) . . . . ?
N5 N3 C21 C22 1.6(4) . . . . ?
N5 C23 C22 C21 0.2(5) . . . . ?
N4 Co O1 C1 118.9(2) . . . . ?
N4 Co N2 C12 83.3(3) . . . . ?
N4 Co N2 C11 -96.6(2) . . . . ?
N4 Co N1 C10 71.6(2) . . . . ?
N4 Co N1 C9 -109.8(3) . . . . ?
N4 N6 C26 C25 0.1(4) . . . . ?
N6 N4 C24 C25 -0.4(4) . . . . ?
N6 C26 C25 C24 -0.3(4) . . . . ?
C19 C18 C17 C15 0.5(5) . . . . ?
C19 C13 C12 N2 0.5(5) . . . . ?
C18 C19 C13 C14 1.9(4) . . . . ?
C18 C19 C13 C12 -178.1(3) . . . . ?
C18 C17 C15 C16 -177.2(3) . . . . ?
C18 C17 C15 C14 1.7(5) . . . . ?
C20 O4 C18 C19 177.0(3) . . . . ?
C20 O4 C18 C17 -1.6(4) . . . . ?
C17 C15 C14 C13 -2.0(5) . . . . ?
C15 C14 C13 C19 0.2(5) . . . . ?
C15 C14 C13 C12 -179.8(3) . . . . ?
C16 C15 C14 C13 176.8(3) . . . . ?
C14 C13 C12 N2 -179.5(3) . . . . ?
C13 C19 C18 O4 179.1(3) . . . . ?
C13 C19 C18 C17 -2.2(4) . . . . ?
C12 N2 C11 C10 -155.0(3) . . . . ?
C11 N2 C12 C13 -179.1(3) . . . . ?
C10 N1 C9 C8 -175.2(3) . . . . ?
C9 N1 C10 C11 -142.5(3) . . . . ?
C9 C8 C1 O1 -1.9(5) . . . . ?
C9 C8 C1 C2 175.9(3) . . . . ?
C9 C8 C7 C5 -176.8(3) . . . . ?
C8 C1 C2 O3 -179.1(3) . . . . ?
C8 C1 C2 C4 1.3(5) . . . . ?
C1 C8 C7 C5 -0.1(5) . . . . ?
C1 C2 C4 C5 -1.1(6) . . . . ?
C2 C4 C5 C6 179.1(4) . . . . ?
C2 C4 C5 C7 0.3(6) . . . . ?
C3 O3 C2 C1 178.1(4) . . . . ?
C3 O3 C2 C4 -2.3(6) . . . . ?
C4 C5 C7 C8 0.3(6) . . . . ?
C6 C5 C7 C8 -178.5(4) . . . . ?
C7 C8 C1 O1 -178.5(3) . . . . ?
C7 C8 C1 C2 -0.7(5) . . . . ?
C23 C22 C21 N3 -1.2(5) . . . . ?
C21 N3 N5 C23 -1.4(4) . . . . ?
C26 C25 C24 N4 0.5(4) . . . . ?
C24 N4 N6 C26 0.1(4) . . . . ?
O12 Cl2 O15 O12 179.996(5) . . . 3_765 ?
O15 Cl2 O12 O15 179.998(7) . . . 3_765 ?

_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_complex-1
_database_code_depnum_ccdc_archive 'CCDC 2283818'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 Co N6 O4, Cl O4, C H4 O, H2 O'
_chemical_formula_sum            'C27 H36 Cl Co N6 O10'
_chemical_formula_weight         699.00
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5335(12)
_cell_length_b                   12.2859(14)
_cell_length_c                   13.8424(16)
_cell_angle_alpha                108.192(4)
_cell_angle_beta                 108.333(4)
_cell_angle_gamma                100.900(4)
_cell_volume                     1531.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    534
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58907
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6225
_reflns_number_total             6735
_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       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.052
_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)+(0.0552P)²+0.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C12(H12), C9(H9), C4(H4), C7(H7), C26(H26), C25(H25),
 C24(H24), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36421(2) 0.22502(2) 0.67595(2) 0.02393(8) Uani 1 1 d . . . . .
O1 O 0.29829(12) 0.13900(10) 0.75349(9) 0.0284(2) Uani 1 1 d . . . . .
O3 O 0.17011(15) 0.03604(13) 0.84978(12) 0.0419(3) Uani 1 1 d . . . . .
O2 O 0.23079(12) 0.30664(10) 0.69144(10) 0.0305(2) Uani 1 1 d . . . . .
O4 O 0.06231(15) 0.41459(13) 0.75130(12) 0.0434(3) Uani 1 1 d . . . . .
N1 N 0.50325(15) 0.14866(13) 0.66619(12) 0.0312(3) Uani 1 1 d . . . . .
N2 N 0.42445(15) 0.30331(13) 0.59295(12) 0.0313(3) Uani 1 1 d . . . . .
N3 N 0.50522(15) 0.35213(13) 0.81587(12) 0.0324(3) Uani 1 1 d . . . . .
N5 N 0.6683(2) 0.51884(17) 0.94258(16) 0.0495(4) Uani 1 1 d . . . . .
H5 H 0.721(4) 0.585(3) 0.970(3) 0.080(10) Uiso 1 1 d . . . . .
N4 N 0.22277(14) 0.09875(12) 0.53642(11) 0.0289(3) Uani 1 1 d . . . . .
N6 N 0.05480(19) 0.00599(17) 0.37037(14) 0.0448(4) Uani 1 1 d . . . . .
H6 H -0.006(3) -0.007(3) 0.309(3) 0.070(9) Uiso 1 1 d . . . . .
C19 C 0.34485(17) 0.05522(14) 0.77933(13) 0.0281(3) Uani 1 1 d . . . . .
C18 C 0.27910(19) -0.00240(15) 0.83383(14) 0.0329(3) Uani 1 1 d . . . . .
C20 C 0.1160(3) 0.0022(3) 0.9230(2) 0.0607(6) Uani 1 1 d . . . . .
H20A H 0.069574 -0.085413 0.890229 0.073 Uiso 1 1 calc R U . . .
H20B H 0.047731 0.043656 0.934140 0.073 Uiso 1 1 calc R U . . .
H20C H 0.193929 0.025287 0.994564 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3234(2) -0.08975(17) 0.86545(15) 0.0403(4) Uani 1 1 d . . . . .
H17 H 0.278190 -0.125674 0.902610 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4333(2) -0.12644(17) 0.84396(16) 0.0417(4) Uani 1 1 d . . . . .
C16 C 0.4770(3) -0.2236(2) 0.8780(2) 0.0561(6) Uani 1 1 d . . . . .
H16A H 0.539740 -0.250605 0.843314 0.067 Uiso 1 1 calc R U . . .
H16B H 0.393023 -0.292181 0.853883 0.067 Uiso 1 1 calc R U . . .
H16C H 0.526619 -0.191088 0.958913 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4977(2) -0.07285(17) 0.79149(16) 0.0398(4) Uani 1 1 d . . . . .
H14 H 0.572555 -0.096707 0.776560 0.048 Uiso 1 1 calc R U . . .
C13 C 0.45557(19) 0.01780(15) 0.75860(14) 0.0324(3) Uani 1 1 d . . . . .
C12 C 0.53050(18) 0.06930(16) 0.70447(15) 0.0346(4) Uani 1 1 d . . . . .
H12 H 0.606750 0.042287 0.696317 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5974(2) 0.2022(2) 0.6221(2) 0.0476(5) Uani 1 1 d . . . . .
H11A H 0.632661 0.140673 0.582899 0.057 Uiso 1 1 calc R U . . .
H11B H 0.679335 0.269599 0.683302 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5127(2) 0.2477(2) 0.54315(19) 0.0466(5) Uani 1 1 d . . . . .
H10A H 0.576222 0.307902 0.531304 0.056 Uiso 1 1 calc R U . . .
H10B H 0.452794 0.179950 0.470591 0.056 Uiso 1 1 calc R U . . .
C9 C 0.38597(19) 0.38907(16) 0.57025(15) 0.0348(4) Uani 1 1 d . . . . .
H9 H 0.423509 0.418703 0.525951 0.042 Uiso 1 1 calc R U . . .
C8 C 0.29139(19) 0.44310(15) 0.60639(15) 0.0339(4) Uani 1 1 d . . . . .
C1 C 0.22082(17) 0.39997(14) 0.66516(13) 0.0291(3) Uani 1 1 d . . . . .
C2 C 0.12863(18) 0.46117(15) 0.69528(14) 0.0333(4) Uani 1 1 d . . . . .
C3 C -0.0324(3) 0.4703(3) 0.7843(3) 0.0665(7) Uani 1 1 d . . . . .
H3A H 0.019393 0.554231 0.836839 0.080 Uiso 1 1 calc R U . . .
H3B H -0.076187 0.426263 0.819772 0.080 Uiso 1 1 calc R U . . .
H3C H -0.105862 0.468643 0.718860 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1076(2) 0.55664(16) 0.66679(16) 0.0401(4) Uani 1 1 d . . . . .
H4 H 0.045364 0.595648 0.688478 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1763(2) 0.59713(16) 0.60653(16) 0.0412(4) Uani 1 1 d . . . . .
C6 C 0.1487(3) 0.70030(19) 0.57470(19) 0.0536(6) Uani 1 1 d . . . . .
H6A H 0.200382 0.777021 0.639516 0.064 Uiso 1 1 calc R U . . .
H6B H 0.047434 0.689522 0.548488 0.064 Uiso 1 1 calc R U . . .
H6C H 0.180483 0.701143 0.515484 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2660(2) 0.54078(17) 0.57761(17) 0.0411(4) Uani 1 1 d . . . . .
H7 H 0.313253 0.567433 0.536903 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1813(2) -0.02334(16) 0.51094(15) 0.0384(4) Uani 1 1 d . . . . .
H26 H 0.220179 -0.061205 0.558012 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0766(2) -0.08091(18) 0.40862(16) 0.0445(4) Uani 1 1 d . . . . .
H25 H 0.027913 -0.165272 0.370924 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1437(2) 0.11333(18) 0.44882(15) 0.0391(4) Uani 1 1 d . . . . .
H24 H 0.149157 0.188741 0.442533 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5869(2) 0.45899(18) 0.83484(17) 0.0442(4) Uani 1 1 d . . . . .
H21 H 0.587377 0.488887 0.779368 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6375(3) 0.4493(2) 0.99629(19) 0.0617(7) Uani 1 1 d . . . . .
H22 H 0.678605 0.469174 1.073794 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5365(3) 0.3459(2) 0.91742(17) 0.0559(6) Uani 1 1 d . . . . .
H23 H 0.493957 0.279508 0.930427 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76768(6) 0.69845(6) 0.73624(5) 0.05334(14) Uani 1 1 d . . . . .
O9 O 0.8865(3) 0.7147(2) 0.7091(2) 0.0934(7) Uani 1 1 d . . . . .
O8 O 0.8043(3) 0.7169(3) 0.84815(17) 0.0991(8) Uani 1 1 d . . . . .
O7 O 0.6824(3) 0.5753(3) 0.6719(2) 0.1222(12) Uani 1 1 d . . . . .
O10 O 0.6974(5) 0.7742(4) 0.7057(3) 0.1624(18) Uani 1 1 d . . . . .
O6 O -0.1384(3) 0.1949(3) 0.8335(2) 0.1135(11) Uani 1 1 d . . . . .
H6D H -0.044(5) 0.217(4) 0.849(4) 0.133(16) Uiso 1 1 d . . . . .
C27 C -0.1432(5) 0.2280(5) 0.9328(3) 0.1171(16) Uani 1 1 d . . . . .
H27A H -0.060430 0.221473 0.985449 0.140 Uiso 1 1 calc R U . . .
H27B H -0.229174 0.175256 0.928178 0.140 Uiso 1 1 calc R U . . .
H27C H -0.143405 0.311902 0.958278 0.140 Uiso 1 1 calc R U . . .
O5 O 0.14527(17) 0.26780(14) 0.86705(13) 0.0428(3) Uani 1 1 d . . . . .
H5A H 0.176(3) 0.216(3) 0.852(3) 0.071(10) Uiso 1 1 d . . . . .
H5B H 0.143(3) 0.301(3) 0.825(3) 0.076(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9107(11) . ?
Co1 O2 1.9013(12) . ?
Co1 N1 1.8996(15) . ?
Co1 N2 1.8883(14) . ?
Co1 N3 1.9546(14) . ?
Co1 N4 1.9498(14) . ?
O1 C19 1.3185(19) . ?
O3 C18 1.374(2) . ?
O3 C20 1.435(2) . ?
O2 C1 1.3191(19) . ?
O4 C2 1.372(2) . ?
O4 C3 1.422(3) . ?
N1 C12 1.283(2) . ?
N1 C11 1.474(2) . ?
N2 C10 1.468(2) . ?
N2 C9 1.289(2) . ?
N3 C21 1.322(2) . ?
N3 C23 1.370(3) . ?
N5 H5 0.79(3) . ?
N5 C21 1.331(3) . ?
N5 C22 1.353(3) . ?
N4 C26 1.375(2) . ?
N4 C24 1.324(2) . ?
N6 H6 0.83(3) . ?
N6 C25 1.357(3) . ?
N6 C24 1.340(3) . ?
C19 C18 1.424(2) . ?
C19 C13 1.409(2) . ?
C18 C17 1.384(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C15 1.400(3) . ?
C15 C16 1.511(3) . ?
C15 C14 1.364(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.422(2) . ?
C13 C12 1.437(3) . ?
C12 H12 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.503(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.428(3) . ?
C8 C1 1.413(2) . ?
C8 C7 1.423(2) . ?
C1 C2 1.420(2) . ?
C2 C4 1.383(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 C6 1.514(3) . ?
C5 C7 1.358(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.349(3) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.353(3) . ?
C23 H23 0.9500 . ?
Cl1 O9 1.413(2) . ?
Cl1 O8 1.404(2) . ?
Cl1 O7 1.425(3) . ?
Cl1 O10 1.379(3) . ?
O6 H6D 0.91(5) . ?
O6 C27 1.327(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O5 H5A 0.77(4) . ?
O5 H5B 0.81(4) . ?

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 N3 90.98(6) . . ?
O1 Co1 N4 89.03(6) . . ?
O2 Co1 O1 86.01(5) . . ?
O2 Co1 N3 88.89(6) . . ?
O2 Co1 N4 90.78(6) . . ?
N1 Co1 O1 94.03(6) . . ?
N1 Co1 O2 177.60(6) . . ?
N1 Co1 N3 88.71(6) . . ?
N1 Co1 N4 91.63(6) . . ?
N2 Co1 O1 177.25(5) . . ?
N2 Co1 O2 94.69(6) . . ?
N2 Co1 N1 85.39(6) . . ?
N2 Co1 N3 91.70(6) . . ?
N2 Co1 N4 88.30(6) . . ?
N4 Co1 N3 179.66(6) . . ?
C19 O1 Co1 125.68(11) . . ?
C18 O3 C20 118.02(16) . . ?
C1 O2 Co1 124.69(11) . . ?
C2 O4 C3 117.52(16) . . ?
C12 N1 Co1 126.99(12) . . ?
C12 N1 C11 119.71(16) . . ?
C11 N1 Co1 112.78(12) . . ?
C10 N2 Co1 112.75(12) . . ?
C9 N2 Co1 126.66(13) . . ?
C9 N2 C10 120.29(15) . . ?
C21 N3 Co1 129.54(13) . . ?
C21 N3 C23 105.86(16) . . ?
C23 N3 Co1 124.60(13) . . ?
C21 N5 H5 125(2) . . ?
C21 N5 C22 108.27(18) . . ?
C22 N5 H5 127(2) . . ?
C26 N4 Co1 126.71(12) . . ?
C24 N4 Co1 127.12(13) . . ?
C24 N4 C26 106.12(15) . . ?
C25 N6 H6 124(2) . . ?
C24 N6 H6 127(2) . . ?
C24 N6 C25 108.50(17) . . ?
O1 C19 C18 117.70(15) . . ?
O1 C19 C13 125.72(15) . . ?
C13 C19 C18 116.58(15) . . ?
O3 C18 C19 113.94(15) . . ?
O3 C18 C17 124.78(16) . . ?
C17 C18 C19 121.28(17) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C15 121.56(18) . . ?
C15 C17 H17 119.2 . . ?
C17 C15 C16 120.0(2) . . ?
C14 C15 C17 118.28(17) . . ?
C14 C15 C16 121.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.63(18) . . ?
C13 C14 H14 119.2 . . ?
C19 C13 C14 120.67(17) . . ?
C19 C13 C12 121.88(15) . . ?
C14 C13 C12 117.45(17) . . ?
N1 C12 C13 125.59(16) . . ?
N1 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
N1 C11 H11A 110.3 . . ?
N1 C11 H11B 110.3 . . ?
N1 C11 C10 107.21(16) . . ?
H11A C11 H11B 108.5 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
N2 C10 C11 107.38(16) . . ?
N2 C10 H10A 110.2 . . ?
N2 C10 H10B 110.2 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N2 C9 H9 117.4 . . ?
N2 C9 C8 125.21(16) . . ?
C8 C9 H9 117.4 . . ?
C1 C8 C9 122.21(15) . . ?
C1 C8 C7 120.33(17) . . ?
C7 C8 C9 117.43(17) . . ?
O2 C1 C8 125.59(16) . . ?
O2 C1 C2 117.90(15) . . ?
C8 C1 C2 116.49(15) . . ?
O4 C2 C1 113.80(15) . . ?
O4 C2 C4 124.63(17) . . ?
C4 C2 C1 121.55(17) . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 119.3 . . ?
C2 C4 C5 121.40(18) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.1(2) . . ?
C7 C5 C4 118.17(17) . . ?
C7 C5 C6 121.8(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7 119.0 . . ?
C5 C7 C8 122.04(18) . . ?
C5 C7 H7 119.0 . . ?
N4 C26 H26 125.3 . . ?
C25 C26 N4 109.31(17) . . ?
C25 C26 H26 125.3 . . ?
N6 C25 H25 126.9 . . ?
C26 C25 N6 106.15(17) . . ?
C26 C25 H25 126.9 . . ?
N4 C24 N6 109.92(18) . . ?
N4 C24 H24 125.0 . . ?
N6 C24 H24 125.0 . . ?
N3 C21 N5 110.49(19) . . ?
N3 C21 H21 124.8 . . ?
N5 C21 H21 124.8 . . ?
N5 C22 H22 126.9 . . ?
N5 C22 C23 106.2(2) . . ?
C23 C22 H22 126.9 . . ?
N3 C23 H23 125.4 . . ?
C22 C23 N3 109.2(2) . . ?
C22 C23 H23 125.4 . . ?
O9 Cl1 O7 106.63(18) . . ?
O8 Cl1 O9 112.41(18) . . ?
O8 Cl1 O7 106.87(16) . . ?
O10 Cl1 O9 106.73(19) . . ?
O10 Cl1 O8 113.6(2) . . ?
O10 Cl1 O7 110.5(3) . . ?
C27 O6 H6D 104(3) . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H5A O5 H5B 110(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5 O5 0.79(3) 2.20(3) 2.856(2) 141(3) 2_667
O6 H6D O5 0.91(5) 1.88(5) 2.793(3) 174(5) .
O5 H5A O3 0.77(4) 2.18(4) 2.851(2) 145(3) .
O5 H5B O4 0.81(4) 2.12(4) 2.847(2) 150(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 O1 C19 C18 -177.69(11) . . . . ?
Co1 O1 C19 C13 2.9(2) . . . . ?
Co1 O2 C1 C8 10.2(2) . . . . ?
Co1 O2 C1 C2 -171.71(11) . . . . ?
Co1 N1 C12 C13 3.1(3) . . . . ?
Co1 N1 C11 C10 -31.0(2) . . . . ?
Co1 N2 C10 C11 -33.9(2) . . . . ?
Co1 N2 C9 C8 1.4(3) . . . . ?
Co1 N3 C21 N5 179.74(14) . . . . ?
Co1 N3 C23 C22 -179.41(18) . . . . ?
Co1 N4 C26 C25 177.12(13) . . . . ?
Co1 N4 C24 N6 -177.52(13) . . . . ?
O1 Co1 N1 C12 -0.72(16) . . . . ?
O1 Co1 N1 C11 -172.32(14) . . . . ?
O1 C19 C18 O3 1.8(2) . . . . ?
O1 C19 C18 C17 -178.87(16) . . . . ?
O1 C19 C13 C14 179.29(16) . . . . ?
O1 C19 C13 C12 -0.4(3) . . . . ?
O3 C18 C17 C15 178.41(17) . . . . ?
O2 Co1 N2 C10 -168.61(13) . . . . ?
O2 Co1 N2 C9 5.07(16) . . . . ?
O2 C1 C2 O4 1.2(2) . . . . ?
O2 C1 C2 C4 -177.27(16) . . . . ?
O4 C2 C4 C5 -178.11(17) . . . . ?
N1 Co1 N2 C10 13.80(14) . . . . ?
N1 Co1 N2 C9 -172.52(16) . . . . ?
N1 C11 C10 N2 40.4(2) . . . . ?
N2 Co1 N1 C12 -178.02(16) . . . . ?
N2 Co1 N1 C11 10.38(14) . . . . ?
N2 C9 C8 C1 -5.0(3) . . . . ?
N2 C9 C8 C7 177.13(18) . . . . ?
N3 Co1 N1 C12 90.17(16) . . . . ?
N3 Co1 N1 C11 -81.43(14) . . . . ?
N3 Co1 N2 C10 102.37(14) . . . . ?
N3 Co1 N2 C9 -83.95(16) . . . . ?
N5 C22 C23 N3 -0.2(3) . . . . ?
N4 Co1 N1 C12 -89.85(16) . . . . ?
N4 Co1 N1 C11 98.54(14) . . . . ?
N4 Co1 N2 C10 -77.97(14) . . . . ?
N4 Co1 N2 C9 95.71(16) . . . . ?
N4 C26 C25 N6 0.8(2) . . . . ?
C19 C18 C17 C15 -0.9(3) . . . . ?
C19 C13 C12 N1 -2.8(3) . . . . ?
C18 C19 C13 C14 -0.1(2) . . . . ?
C18 C19 C13 C12 -179.82(16) . . . . ?
C18 C17 C15 C16 -178.95(19) . . . . ?
C18 C17 C15 C14 0.6(3) . . . . ?
C20 O3 C18 C19 -167.66(18) . . . . ?
C20 O3 C18 C17 13.0(3) . . . . ?
C17 C15 C14 C13 -0.2(3) . . . . ?
C15 C14 C13 C19 -0.1(3) . . . . ?
C15 C14 C13 C12 179.62(17) . . . . ?
C16 C15 C14 C13 179.42(19) . . . . ?
C14 C13 C12 N1 177.49(17) . . . . ?
C13 C19 C18 O3 -178.76(15) . . . . ?
C13 C19 C18 C17 0.6(2) . . . . ?
C12 N1 C11 C10 156.70(18) . . . . ?
C11 N1 C12 C13 174.18(18) . . . . ?
C10 N2 C9 C8 174.67(18) . . . . ?
C9 N2 C10 C11 151.99(18) . . . . ?
C9 C8 C1 O2 -1.3(3) . . . . ?
C9 C8 C1 C2 -179.41(16) . . . . ?
C9 C8 C7 C5 179.00(18) . . . . ?
C8 C1 C2 O4 179.48(15) . . . . ?
C8 C1 C2 C4 1.0(2) . . . . ?
C1 C8 C7 C5 1.1(3) . . . . ?
C1 C2 C4 C5 0.2(3) . . . . ?
C2 C4 C5 C6 178.78(18) . . . . ?
C2 C4 C5 C7 -0.7(3) . . . . ?
C3 O4 C2 C1 -179.75(19) . . . . ?
C3 O4 C2 C4 -1.4(3) . . . . ?
C4 C5 C7 C8 0.1(3) . . . . ?
C6 C5 C7 C8 -179.42(18) . . . . ?
C7 C8 C1 O2 176.51(16) . . . . ?
C7 C8 C1 C2 -1.6(2) . . . . ?
C26 N4 C24 N6 0.2(2) . . . . ?
C25 N6 C24 N4 0.3(2) . . . . ?
C24 N4 C26 C25 -0.6(2) . . . . ?
C24 N6 C25 C26 -0.6(2) . . . . ?
C21 N3 C23 C22 -0.3(3) . . . . ?
C21 N5 C22 C23 0.6(3) . . . . ?
C22 N5 C21 N3 -0.8(3) . . . . ?
C23 N3 C21 N5 0.7(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_complex-4
_database_code_depnum_ccdc_archive 'CCDC 2283817'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C32 H36 Co N4 O4), 4.5(H2 O), 3(Cl O4), 1.5(C6 H7 N)'
_chemical_formula_sum            'C105 H127.50 Cl3 Co3 N13.50 O28.50'
_chemical_formula_weight         2317.84
_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'
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'

_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   38.549(4)
_cell_length_b                   38.549(4)
_cell_length_c                   14.2490(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18338(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    534
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            50790
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.431
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6111
_reflns_number_total             7473
_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       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+16.7879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O10A \\sim O10B \\sim O7A \\sim O7B \\sim O8A \\sim Cl1 \\sim O9A \\sim O8B
\\sim O9B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
3. Rigid body (RIGU) restrains
 O7B, O7A, O10B, O10A, O8A, Cl1, O9B, O9A, O8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O7A(0.7) O9A(0.7) O10A(0.7) O8A(0.7) N5(0.5) C35(0.5) C36(0.5)
 H36(0.5) C37(0.5) H37(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) H38C(0.5) O6(0.5) O7B(0.3) O10B(0.3) O8B(0.3) O9B(0.3)
 H6D(0.5) H6E(0.5)
 Fixed X: H6D(0.71476) H6E(0.7201) H5B(0.728291)
 Fixed Y: H6D(0.42575) H6E(0.39733) H5B(0.472049)
 Fixed Z: H6D(0.75113) H6E(0.79604) H5B(0.5734)
5.a Free rotating group:
 O5(H5A)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
5.c Me refined with riding coordinates:
 C38(H38A,H38B,H38C)
5.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C4(H4), C22(H22), C7(H7), C25(H25), C9(H9), C14(H14), C31(H31),
 C27(H27), C21(H21), C30(H30), C12(H12), C17(H17), C28(H28), C36(H36), C37(H37),
  C34(H34), C33(H33)
5.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C),
 C26(H26A,H26B,H26C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.79499(2) 0.54821(2) 0.41209(2) 0.04421(16) Uani 1 1 d . . . . .
O1 O 0.74657(5) 0.52599(6) 0.48139(14) 0.0525(5) Uani 1 1 d . . . . .
O2 O 0.80910(5) 0.51507(5) 0.48171(14) 0.0508(4) Uani 1 1 d . . . . .
O4 O 0.82116(7) 0.47783(8) 0.61967(19) 0.0794(7) Uani 1 1 d . . . . .
N4 N 0.82101(6) 0.58932(7) 0.50939(16) 0.0481(5) Uani 1 1 d . . . . .
N3 N 0.76861(7) 0.50539(7) 0.31879(17) 0.0506(5) Uani 1 1 d . . . . .
N1 N 0.78323(7) 0.58230(7) 0.34091(16) 0.0508(5) Uani 1 1 d . . . . .
O3 O 0.69237(7) 0.49729(8) 0.61271(19) 0.0792(7) Uani 1 1 d . . . . .
O5 O 0.73890(10) 0.45797(12) 0.6078(4) 0.1423(16) Uani 1 1 d G . . . .
H5A H 0.764262 0.471850 0.605867 0.213 Uiso 1 1 d G U . . .
C8 C 0.87969(8) 0.55290(9) 0.4455(2) 0.0534(7) Uani 1 1 d . . . . .
C13 C 0.73131(8) 0.57790(9) 0.4428(2) 0.0535(7) Uani 1 1 d . . . . .
N2 N 0.84256(7) 0.57101(7) 0.34056(16) 0.0483(5) Uani 1 1 d . . . . .
C29 C 0.86391(10) 0.64431(11) 0.6509(2) 0.0693(9) Uani 1 1 d . . . . .
C23 C 0.72941(11) 0.44073(10) 0.1950(3) 0.0718(9) Uani 1 1 d . . . . .
C24 C 0.76760(10) 0.45294(10) 0.2276(3) 0.0724(9) Uani 1 1 d . . . . .
H24 H 0.780797 0.439460 0.208843 0.087 Uiso 1 1 calc R U . . .
C4 C 0.89286(11) 0.51358(12) 0.5917(3) 0.0778(10) Uani 1 1 d . . . . .
H4 H 0.897175 0.500137 0.640475 0.093 Uiso 1 1 calc R U . . .
C5 C 0.92557(10) 0.54191(12) 0.5400(3) 0.0778(10) Uani 1 1 d . . . . .
C22 C 0.71162(10) 0.46234(11) 0.2260(3) 0.0733(9) Uani 1 1 d . . . . .
H22 H 0.686017 0.455446 0.205882 0.088 Uiso 1 1 calc R U . . .
C7 C 0.91882(9) 0.56086(10) 0.4684(3) 0.0662(8) Uani 1 1 d . . . . .
H7 H 0.940432 0.579618 0.433320 0.079 Uiso 1 1 calc R U . . .
C18 C 0.69641(9) 0.53009(10) 0.5660(2) 0.0612(8) Uani 1 1 d . . . . .
C1 C 0.84664(8) 0.52477(8) 0.49794(19) 0.0492(6) Uani 1 1 d . . . . .
C25 C 0.78601(9) 0.48492(10) 0.2876(2) 0.0632(8) Uani 1 1 d . . . . .
H25 H 0.811863 0.492814 0.307780 0.076 Uiso 1 1 calc R U . . .
C15 C 0.68034(9) 0.58212(11) 0.5339(3) 0.0676(9) Uani 1 1 d . . . . .
C2 C 0.85437(9) 0.50505(10) 0.5725(2) 0.0627(8) Uani 1 1 d . . . . .
C9 C 0.87489(8) 0.57228(9) 0.3657(2) 0.0533(7) Uani 1 1 d . . . . .
H9 H 0.897381 0.587208 0.328465 0.064 Uiso 1 1 calc R U . . .
C14 C 0.70807(9) 0.59632(10) 0.4644(2) 0.0628(8) Uani 1 1 d . . . . .
H14 H 0.712038 0.618534 0.430045 0.075 Uiso 1 1 calc R U . . .
C10 C 0.84038(10) 0.58893(12) 0.2515(2) 0.0686(8) Uani 1 1 d . . . . .
H10A H 0.835148 0.570246 0.200533 0.082 Uiso 1 1 calc R U . . .
H10B H 0.865767 0.613005 0.239281 0.082 Uiso 1 1 calc R U . . .
C31 C 0.81614(9) 0.57861(9) 0.6000(2) 0.0576(7) Uani 1 1 d . . . . .
H31 H 0.798123 0.552101 0.615358 0.069 Uiso 1 1 calc R U . . .
C27 C 0.84615(9) 0.62794(9) 0.4895(2) 0.0579(7) Uani 1 1 d . . . . .
H27 H 0.849111 0.636253 0.427334 0.069 Uiso 1 1 calc R U . . .
C21 C 0.73204(9) 0.49398(9) 0.2866(2) 0.0637(8) Uani 1 1 d . . . . .
H21 H 0.719627 0.508131 0.306154 0.076 Uiso 1 1 calc R U . . .
C30 C 0.83638(11) 0.60480(11) 0.6705(2) 0.0696(8) Uani 1 1 d . . . . .
H30 H 0.831641 0.596039 0.732495 0.083 Uiso 1 1 calc R U . . .
C20 C 0.72640(8) 0.54490(8) 0.4946(2) 0.0513(6) Uani 1 1 d . . . . .
C12 C 0.75841(9) 0.59362(9) 0.3649(2) 0.0552(7) Uani 1 1 d . . . . .
H12 H 0.757925 0.613549 0.329128 0.066 Uiso 1 1 calc R U . . .
C11 C 0.80751(12) 0.59910(13) 0.2561(2) 0.0758(10) Uani 1 1 d . . . . .
H11A H 0.819133 0.627973 0.256125 0.091 Uiso 1 1 calc R U . . .
H11B H 0.790564 0.588527 0.201111 0.091 Uiso 1 1 calc R U . . .
C17 C 0.67439(10) 0.54838(11) 0.5848(3) 0.0695(9) Uani 1 1 d . . . . .
H17 H 0.655207 0.538240 0.632107 0.083 Uiso 1 1 calc R U . . .
C16 C 0.65677(13) 0.60287(14) 0.5600(4) 0.0951(13) Uani 1 1 d . . . . .
H16A H 0.660014 0.621647 0.511764 0.143 Uiso 1 1 calc R U . . .
H16B H 0.666561 0.616786 0.618463 0.143 Uiso 1 1 calc R U . . .
H16C H 0.628904 0.583222 0.566202 0.143 Uiso 1 1 calc R U . . .
C28 C 0.86770(10) 0.65571(10) 0.5573(3) 0.0686(8) Uani 1 1 d . . . . .
H28 H 0.884900 0.682248 0.540588 0.082 Uiso 1 1 calc R U . . .
C32 C 0.88856(13) 0.67377(14) 0.7260(3) 0.0966(13) Uani 1 1 d . . . . .
H32A H 0.871431 0.672229 0.776644 0.145 Uiso 1 1 calc R U . . .
H32B H 0.901757 0.700361 0.700321 0.145 Uiso 1 1 calc R U . . .
H32C H 0.908231 0.667543 0.748899 0.145 Uiso 1 1 calc R U . . .
C6 C 0.96762(12) 0.55080(16) 0.5655(4) 0.1070(16) Uani 1 1 d . . . . .
H6A H 0.977561 0.569383 0.616935 0.160 Uiso 1 1 calc R U . . .
H6B H 0.984976 0.562225 0.512348 0.160 Uiso 1 1 calc R U . . .
H6C H 0.966807 0.526401 0.583476 0.160 Uiso 1 1 calc R U . . .
C3 C 0.82611(16) 0.45487(18) 0.6923(4) 0.124(2) Uani 1 1 d . . . . .
H3A H 0.838393 0.440602 0.666607 0.186 Uiso 1 1 calc R U . . .
H3B H 0.800405 0.436126 0.717989 0.186 Uiso 1 1 calc R U . . .
H3C H 0.842843 0.472529 0.741028 0.186 Uiso 1 1 calc R U . . .
C26 C 0.70774(16) 0.40550(15) 0.1299(5) 0.123(2) Uani 1 1 d . . . . .
H26A H 0.713461 0.414540 0.066009 0.185 Uiso 1 1 calc R U . . .
H26B H 0.679422 0.392943 0.140780 0.185 Uiso 1 1 calc R U . . .
H26C H 0.716516 0.386555 0.141363 0.185 Uiso 1 1 calc R U . . .
C19 C 0.66248(16) 0.48011(17) 0.6840(4) 0.122(2) Uani 1 1 d . . . . .
H19A H 0.669813 0.498400 0.735777 0.183 Uiso 1 1 calc R U . . .
H19B H 0.660342 0.455470 0.705207 0.183 Uiso 1 1 calc R U . . .
H19C H 0.637188 0.474893 0.659078 0.183 Uiso 1 1 calc R U . . .
Cl1 Cl 0.94526(4) 0.44453(3) 0.69055(8) 0.1023(4) Uani 1 1 d . U . . .
O7A O 0.9086(3) 0.4303(4) 0.6419(8) 0.150(4) Uani 0.7 1 d . U P A 1
O9A O 0.9573(4) 0.4780(3) 0.7412(8) 0.196(6) Uani 0.7 1 d . U P A 1
O10A O 0.9484(5) 0.4164(4) 0.7360(10) 0.264(8) Uani 0.7 1 d . U P A 1
O8A O 0.9729(2) 0.4552(4) 0.6159(6) 0.198(4) Uani 0.7 1 d . U P A 1
N5 N 0.9665(2) 0.6565(3) 0.3699(8) 0.113(3) Uani 0.5 1 d . . P . .
C35 C 0.9941(3) 0.7352(3) 0.4342(7) 0.100(3) Uani 0.5 1 d . . P . .
C36 C 1.0059(3) 0.7279(3) 0.3512(8) 0.102(3) Uani 0.5 1 d . . P . .
H36 H 1.023579 0.748922 0.313180 0.122 Uiso 0.5 1 calc R U P . .
C37 C 0.9909(3) 0.6877(3) 0.3226(8) 0.106(3) Uani 0.5 1 d . . P . .
H37 H 0.999468 0.683563 0.264807 0.127 Uiso 0.5 1 calc R U P . .
C34 C 0.9673(3) 0.7007(4) 0.4834(9) 0.114(3) Uani 0.5 1 d . . P . .
H34 H 0.958024 0.703593 0.541505 0.137 Uiso 0.5 1 calc R U P . .
C33 C 0.9547(4) 0.6648(4) 0.4519(10) 0.125(4) Uani 0.5 1 d . . P . .
H33 H 0.936359 0.643419 0.488140 0.150 Uiso 0.5 1 calc R U P . .
C38 C 1.0051(4) 0.7762(4) 0.4691(10) 0.145(5) Uani 0.5 1 d . . P . .
H38A H 0.993316 0.774030 0.529762 0.218 Uiso 0.5 1 calc R U P . .
H38B H 1.033684 0.792387 0.473776 0.218 Uiso 0.5 1 calc R U P . .
H38C H 0.995239 0.788467 0.426056 0.218 Uiso 0.5 1 calc R U P . .
O6 O 0.7140(3) 0.4173(3) 0.8051(8) 0.162(4) Uani 0.5 1 d . . P . .
O7B O 0.9208(8) 0.4379(10) 0.6199(13) 0.169(11) Uani 0.3 1 d . U P A 2
O10B O 0.9236(7) 0.4099(5) 0.7477(13) 0.157(9) Uani 0.3 1 d . U P A 2
O8B O 0.9797(5) 0.4724(8) 0.694(2) 0.226(11) Uani 0.3 1 d . U P A 2
O9B O 0.9314(7) 0.4675(8) 0.7631(15) 0.156(8) Uani 0.3 1 d . U P A 2
H6D H 0.714760 0.425750 0.751130 0.233 Uiso 0.5 1 d . U P . .
H6E H 0.720100 0.397330 0.796040 0.233 Uiso 0.5 1 d . U P . .
H5B H 0.728291 0.472049 0.573400 0.233 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8960(19) . ?
Co1 O2 1.8991(19) . ?
Co1 N4 1.962(2) . ?
Co1 N3 1.962(2) . ?
Co1 N1 1.886(2) . ?
Co1 N2 1.887(2) . ?
O1 C20 1.318(3) . ?
O2 C1 1.321(3) . ?
O4 C2 1.359(4) . ?
O4 C3 1.436(5) . ?
N4 C31 1.340(4) . ?
N4 C27 1.339(4) . ?
N3 C25 1.341(4) . ?
N3 C21 1.331(4) . ?
N1 C12 1.281(4) . ?
N1 C11 1.466(4) . ?
O3 C18 1.367(4) . ?
O3 C19 1.427(5) . ?
O5 H5A 0.8484 . ?
O5 H5B 0.962(4) . ?
C8 C7 1.419(4) . ?
C8 C1 1.406(4) . ?
C8 C9 1.423(4) . ?
C13 C14 1.427(4) . ?
C13 C20 1.400(4) . ?
C13 C12 1.434(4) . ?
N2 C9 1.274(4) . ?
N2 C10 1.468(4) . ?
C29 C30 1.381(5) . ?
C29 C28 1.389(5) . ?
C29 C32 1.503(5) . ?
C23 C24 1.383(5) . ?
C23 C22 1.390(5) . ?
C23 C26 1.506(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
C4 C2 1.377(5) . ?
C5 C7 1.353(5) . ?
C5 C6 1.524(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.376(4) . ?
C7 H7 0.9300 . ?
C18 C20 1.428(4) . ?
C18 C17 1.374(5) . ?
C1 C2 1.422(4) . ?
C25 H25 0.9300 . ?
C15 C14 1.356(5) . ?
C15 C17 1.404(5) . ?
C15 C16 1.527(4) . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.503(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.360(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C21 H21 0.9300 . ?
C30 H30 0.9300 . ?
C12 H12 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C28 H28 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl1 O7A 1.415(10) . ?
Cl1 O9A 1.344(10) . ?
Cl1 O10A 1.320(11) . ?
Cl1 O8A 1.414(7) . ?
Cl1 O7B 1.314(17) . ?
Cl1 O10B 1.424(16) . ?
Cl1 O8B 1.221(15) . ?
Cl1 O9B 1.62(2) . ?
N5 C37 1.288(13) . ?
N5 C33 1.348(15) . ?
C35 C36 1.346(14) . ?
C35 C34 1.399(14) . ?
C35 C38 1.503(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(14) . ?
C37 H37 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.295(15) . ?
C33 H33 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O6 H6D 0.829(11) . ?
O6 H6E 0.921(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 88.42(8) . . ?
O1 Co1 N4 89.26(9) . . ?
O1 Co1 N3 89.64(9) . . ?
O2 Co1 N4 88.37(9) . . ?
O2 Co1 N3 89.45(9) . . ?
N3 Co1 N4 177.58(10) . . ?
N1 Co1 O1 93.98(9) . . ?
N1 Co1 O2 177.55(9) . . ?
N1 Co1 N4 91.20(10) . . ?
N1 Co1 N3 91.02(10) . . ?
N1 Co1 N2 84.32(10) . . ?
N2 Co1 O1 178.26(9) . . ?
N2 Co1 O2 93.28(9) . . ?
N2 Co1 N4 91.16(9) . . ?
N2 Co1 N3 90.02(9) . . ?
C20 O1 Co1 122.97(18) . . ?
C1 O2 Co1 122.85(17) . . ?
C2 O4 C3 117.9(3) . . ?
C31 N4 Co1 119.73(19) . . ?
C27 N4 Co1 122.8(2) . . ?
C27 N4 C31 117.3(2) . . ?
C25 N3 Co1 121.2(2) . . ?
C21 N3 Co1 121.97(19) . . ?
C21 N3 C25 116.8(3) . . ?
C12 N1 Co1 125.1(2) . . ?
C12 N1 C11 119.4(3) . . ?
C11 N1 Co1 115.35(19) . . ?
C18 O3 C19 117.9(3) . . ?
H5A O5 H5B 108.0 . . ?
C7 C8 C9 118.3(3) . . ?
C1 C8 C7 120.0(3) . . ?
C1 C8 C9 121.6(2) . . ?
C14 C13 C12 117.5(3) . . ?
C20 C13 C14 120.3(3) . . ?
C20 C13 C12 122.1(2) . . ?
C9 N2 Co1 124.8(2) . . ?
C9 N2 C10 120.7(2) . . ?
C10 N2 Co1 114.55(19) . . ?
C30 C29 C28 116.4(3) . . ?
C30 C29 C32 122.4(3) . . ?
C28 C29 C32 121.2(4) . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C26 122.0(3) . . ?
C22 C23 C26 121.3(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C5 C4 H4 119.1 . . ?
C2 C4 H4 119.1 . . ?
C2 C4 C5 121.7(3) . . ?
C4 C5 C6 119.5(4) . . ?
C7 C5 C4 118.6(3) . . ?
C7 C5 C6 121.9(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C8 C7 H7 119.1 . . ?
C5 C7 C8 121.8(3) . . ?
C5 C7 H7 119.1 . . ?
O3 C18 C20 114.3(3) . . ?
O3 C18 C17 124.5(3) . . ?
C17 C18 C20 121.2(3) . . ?
O2 C1 C8 124.6(3) . . ?
O2 C1 C2 118.2(2) . . ?
C8 C1 C2 117.3(3) . . ?
N3 C25 C24 123.3(3) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C14 C15 C17 118.8(3) . . ?
C14 C15 C16 121.5(4) . . ?
C17 C15 C16 119.7(4) . . ?
O4 C2 C4 124.9(3) . . ?
O4 C2 C1 114.4(3) . . ?
C4 C2 C1 120.6(3) . . ?
C8 C9 H9 117.1 . . ?
N2 C9 C8 125.9(3) . . ?
N2 C9 H9 117.1 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
N2 C10 H10A 109.7 . . ?
N2 C10 H10B 109.7 . . ?
N2 C10 C11 109.8(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N4 C31 H31 118.5 . . ?
N4 C31 C30 122.9(3) . . ?
C30 C31 H31 118.5 . . ?
N4 C27 H27 118.7 . . ?
N4 C27 C28 122.6(3) . . ?
C28 C27 H27 118.7 . . ?
N3 C21 C22 123.4(3) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
O1 C20 C13 125.3(3) . . ?
O1 C20 C18 117.7(3) . . ?
C13 C20 C18 117.0(3) . . ?
N1 C12 C13 125.0(3) . . ?
N1 C12 H12 117.5 . . ?
C13 C12 H12 117.5 . . ?
N1 C11 C10 110.9(3) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C18 C17 C15 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C15 C17 H17 119.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C3 H3A 109.5 . . ?
O4 C3 H3B 109.5 . . ?
O4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O9A Cl1 O7A 115.7(10) . . ?
O9A Cl1 O8A 106.2(7) . . ?
O10A Cl1 O7A 113.9(9) . . ?
O10A Cl1 O9A 113.4(9) . . ?
O10A Cl1 O8A 104.1(9) . . ?
O8A Cl1 O7A 101.8(6) . . ?
O7B Cl1 O10B 103.3(15) . . ?
O7B Cl1 O9B 101.3(19) . . ?
O10B Cl1 O9B 87.0(14) . . ?
O8B Cl1 O7B 124(2) . . ?
O8B Cl1 O10B 132.3(18) . . ?
O8B Cl1 O9B 90.4(17) . . ?
C37 N5 C33 114.0(11) . . ?
C36 C35 C34 114.0(11) . . ?
C36 C35 C38 124.4(11) . . ?
C34 C35 C38 121.4(11) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(10) . . ?
C37 C36 H36 120.4 . . ?
N5 C37 C36 125.4(11) . . ?
N5 C37 H37 117.3 . . ?
C36 C37 H37 117.3 . . ?
C35 C34 H34 118.5 . . ?
C33 C34 C35 123.0(12) . . ?
C33 C34 H34 118.5 . . ?
N5 C33 H33 117.8 . . ?
C34 C33 N5 124.3(11) . . ?
C34 C33 H33 117.8 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H6D O6 H6E 102.9(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O2 0.85 2.45 3.073(4) 130.6 . yes
O5 H5A O4 0.85 2.10 2.871(4) 151.4 . yes
C24 H24 O3 0.93 2.78 3.286(5) 115.4 17 yes
C22 H22 O4 0.93 2.70 3.258(5) 119.7 18_545 yes
C25 H25 O2 0.93 2.64 2.959(4) 100.7 . yes
C25 H25 N2 0.93 2.67 3.017(4) 102.8 . yes
C10 H10A O7B 0.97 2.50 3.05(2) 116.0 18_545 yes
C31 H31 O1 0.93 2.57 2.954(4) 105.2 . yes
C31 H31 O2 0.93 2.54 2.872(4) 101.5 . yes
C27 H27 N1 0.93 2.65 3.033(4) 105.6 . yes
C27 H27 N2 0.93 2.70 3.006(4) 100.2 . yes
C27 H27 O9A 0.93 2.74 3.217(12) 112.6 9_664 yes
C21 H21 O1 0.93 2.66 2.974(4) 100.6 . yes
C21 H21 N1 0.93 2.72 3.060(4) 102.3 . yes
C12 H12 O8B 0.93 2.77 3.22(2) 110.9 9_664 yes
C11 H11B O7B 0.97 2.42 3.06(2) 123.1 18_545 yes
C28 H28 O9A 0.93 2.71 3.191(10) 113.3 9_664 yes
C38 H38B O10A 0.96 2.49 3.22(2) 133.7 14_566 yes
C38 H38B O10B 0.96 2.15 2.92(2) 136.1 14_566 yes
O6 H6D O5 0.829(11) 2.329(5) 3.126(12) 161.6(6) . yes
O6 H6E O6 0.921(9) 2.146(9) 2.924(10) 141.5(5) 17_556 yes
O5 H5B O1 0.962(4) 2.253(2) 3.071(5) 142.5(2) . yes
O5 H5B O3 0.962(4) 2.127(2) 2.871(4) 133.0(3) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C20 C13 16.8(4) . . . . ?
Co1 O1 C20 C18 -164.74(19) . . . . ?
Co1 O2 C1 C8 -19.9(4) . . . . ?
Co1 O2 C1 C2 161.1(2) . . . . ?
Co1 N4 C31 C30 173.2(3) . . . . ?
Co1 N4 C27 C28 -172.5(2) . . . . ?
Co1 N3 C25 C24 175.2(3) . . . . ?
Co1 N3 C21 C22 -175.5(3) . . . . ?
Co1 N1 C12 C13 -9.4(4) . . . . ?
Co1 N1 C11 C10 -7.0(4) . . . . ?
Co1 N2 C9 C8 7.9(4) . . . . ?
Co1 N2 C10 C11 22.2(4) . . . . ?
O1 Co1 O2 C1 -152.2(2) . . . . ?
O1 Co1 N1 C12 21.5(2) . . . . ?
O1 Co1 N1 C11 -163.9(2) . . . . ?
O2 Co1 O1 C20 154.8(2) . . . . ?
O2 Co1 N2 C9 -22.6(2) . . . . ?
O2 Co1 N2 C10 159.0(2) . . . . ?
O2 C1 C2 O4 -0.2(4) . . . . ?
O2 C1 C2 C4 179.1(3) . . . . ?
N4 Co1 O1 C20 66.4(2) . . . . ?
N4 Co1 O2 C1 -62.9(2) . . . . ?
N4 Co1 N1 C12 -67.8(2) . . . . ?
N4 Co1 N1 C11 106.8(2) . . . . ?
N4 Co1 N2 C9 65.9(2) . . . . ?
N4 Co1 N2 C10 -112.6(2) . . . . ?
N4 C31 C30 C29 -1.1(5) . . . . ?
N4 C27 C28 C29 -0.1(5) . . . . ?
N3 Co1 O1 C20 -115.8(2) . . . . ?
N3 Co1 O2 C1 118.1(2) . . . . ?
N3 Co1 N1 C12 111.2(2) . . . . ?
N3 Co1 N1 C11 -74.2(2) . . . . ?
N3 Co1 N2 C9 -112.0(2) . . . . ?
N3 Co1 N2 C10 69.5(2) . . . . ?
N1 Co1 O1 C20 -24.8(2) . . . . ?
N1 Co1 N2 C9 156.9(2) . . . . ?
N1 Co1 N2 C10 -21.5(2) . . . . ?
O3 C18 C20 O1 0.0(4) . . . . ?
O3 C18 C20 C13 178.5(3) . . . . ?
O3 C18 C17 C15 179.8(3) . . . . ?
C8 C1 C2 O4 -179.1(3) . . . . ?
C8 C1 C2 C4 0.1(5) . . . . ?
N2 Co1 O2 C1 28.1(2) . . . . ?
N2 Co1 N1 C12 -158.9(2) . . . . ?
N2 Co1 N1 C11 15.8(2) . . . . ?
N2 C10 C11 N1 -9.4(4) . . . . ?
C23 C24 C25 N3 1.0(6) . . . . ?
C23 C22 C21 N3 -0.4(6) . . . . ?
C24 C23 C22 C21 -0.3(6) . . . . ?
C4 C5 C7 C8 0.5(6) . . . . ?
C5 C4 C2 O4 179.8(4) . . . . ?
C5 C4 C2 C1 0.6(6) . . . . ?
C22 C23 C24 C25 0.1(6) . . . . ?
C7 C8 C1 O2 -179.4(3) . . . . ?
C7 C8 C1 C2 -0.5(4) . . . . ?
C7 C8 C9 N2 -173.6(3) . . . . ?
C1 C8 C7 C5 0.2(5) . . . . ?
C1 C8 C9 N2 10.0(5) . . . . ?
C25 N3 C21 C22 1.4(5) . . . . ?
C2 C4 C5 C7 -0.9(6) . . . . ?
C2 C4 C5 C6 178.7(4) . . . . ?
C9 C8 C7 C5 -176.2(3) . . . . ?
C9 C8 C1 O2 -3.2(4) . . . . ?
C9 C8 C1 C2 175.8(3) . . . . ?
C9 N2 C10 C11 -156.3(3) . . . . ?
C14 C13 C20 O1 -179.1(3) . . . . ?
C14 C13 C20 C18 2.4(4) . . . . ?
C14 C13 C12 N1 174.8(3) . . . . ?
C14 C15 C17 C18 0.8(5) . . . . ?
C10 N2 C9 C8 -173.8(3) . . . . ?
C31 N4 C27 C28 2.7(5) . . . . ?
C27 N4 C31 C30 -2.1(4) . . . . ?
C21 N3 C25 C24 -1.7(5) . . . . ?
C30 C29 C28 C27 -3.0(5) . . . . ?
C20 C13 C14 C15 -1.2(4) . . . . ?
C20 C13 C12 N1 -7.3(4) . . . . ?
C20 C18 C17 C15 0.6(5) . . . . ?
C12 N1 C11 C10 168.0(3) . . . . ?
C12 C13 C14 C15 176.8(3) . . . . ?
C12 C13 C20 O1 3.0(4) . . . . ?
C12 C13 C20 C18 -175.4(3) . . . . ?
C11 N1 C12 C13 176.2(3) . . . . ?
C17 C18 C20 O1 179.3(3) . . . . ?
C17 C18 C20 C13 -2.2(4) . . . . ?
C17 C15 C14 C13 -0.5(4) . . . . ?
C16 C15 C14 C13 177.3(3) . . . . ?
C16 C15 C17 C18 -177.0(3) . . . . ?
C28 C29 C30 C31 3.6(5) . . . . ?
C32 C29 C30 C31 -176.7(3) . . . . ?
C32 C29 C28 C27 177.2(3) . . . . ?
C6 C5 C7 C8 -179.2(4) . . . . ?
C3 O4 C2 C4 -2.9(6) . . . . ?
C3 O4 C2 C1 176.3(4) . . . . ?
C26 C23 C24 C25 -179.3(4) . . . . ?
C26 C23 C22 C21 179.0(4) . . . . ?
C19 O3 C18 C20 -178.8(4) . . . . ?
C19 O3 C18 C17 1.9(6) . . . . ?
C35 C36 C37 N5 -0.3(15) . . . . ?
C35 C34 C33 N5 2(2) . . . . ?
C36 C35 C34 C33 -0.3(17) . . . . ?
C37 N5 C33 C34 -2.1(18) . . . . ?
C34 C35 C36 C37 -0.4(13) . . . . ?
C33 N5 C37 C36 1.4(15) . . . . ?
C38 C35 C36 C37 -174.8(10) . . . . ?
C38 C35 C34 C33 174.4(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 121.4 50.0 ?
2 0.000 0.000 0.500 49.6 0.0 ?
3 0.104 0.901 0.454 60.6 6.0 ?
4 0.099 0.203 0.454 60.6 6.0 ?
5 0.131 0.563 0.120 60.6 6.0 ?
6 0.229 0.765 0.213 60.6 6.0 ?
7 0.203 0.104 0.546 60.6 6.0 ?
8 0.235 0.464 0.213 60.6 6.0 ?
9 0.333 0.667 0.667 121.4 50.0 ?
10 0.333 0.667 0.167 49.6 0.0 ?
11 0.437 0.568 0.120 60.6 6.0 ?
12 0.432 0.869 0.120 60.6 6.0 ?
13 0.464 0.229 0.787 60.6 6.0 ?
14 0.563 0.432 0.880 60.6 6.0 ?
15 0.536 0.771 0.213 60.6 6.0 ?
16 0.568 0.131 0.880 60.6 6.0 ?
17 0.667 0.333 0.333 121.4 50.0 ?
18 0.667 0.333 0.833 49.6 0.0 ?
19 0.771 0.235 0.787 60.6 6.0 ?
20 0.765 0.536 0.787 60.6 6.0 ?
21 0.797 0.896 0.454 60.6 6.0 ?
22 0.896 0.099 0.546 60.6 6.0 ?
23 0.869 0.437 0.880 60.6 6.0 ?
24 0.901 0.797 0.546 60.6 6.0 ?

_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_complex-6
_database_code_depnum_ccdc_archive 'CCDC 2313893'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 Co N6 O4, Cl O4, 0.65(H2 O), 0.35(O1)'
_chemical_formula_sum            'C30 H35.30 Cl Co N6 O9'
_chemical_formula_weight         718.32
_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 0.0181 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'

_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                   11.06470(10)
_cell_length_b                   16.8600(2)
_cell_length_c                   17.5562(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.4360(10)
_cell_angle_gamma                90
_cell_volume                     3124.64(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19625
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.0300
_cell_measurement_theta_min      3.7140
_shelx_estimated_absorpt_T_max   0.602
_shelx_estimated_absorpt_T_min   0.398
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1493
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.200
_diffrn_reflns_theta_min         3.720
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -21.00   0.50    0.24    --  -38.50 153.00-129.00  170
  2  ω    -85.00  -3.00   0.50    0.24    --  -38.50 121.00  70.00  164
  3  ω     42.00 118.00   0.50    0.24    --   49.56-153.00-171.00  152
  4  ω     80.00 164.00   0.50    1.50    --  107.46 153.00-129.00  168
  5  ω     44.00 110.00   0.50    1.50    --  107.46-121.00 -12.00  132
  6  ω     44.00 132.00   0.50    1.50    --  107.46-153.00-171.00  176
  7  ω     99.00 171.00   0.50    1.50    --  107.46 121.00  70.00  144
  8  ω   -101.00 -27.00   0.50    0.24    --  -38.50 -57.00-120.00  148
  9  ω    -44.00  31.00   0.50    0.24    --  -38.50  19.00-150.00  150
 10  ω     24.00  96.00   0.50    0.24    --   49.56-121.00 -12.00  144
 11  ω     46.00 116.00   0.50    0.24    --   49.56  37.00-150.00  140
 12  ω     45.00 113.00   0.50    1.50    --  107.46-125.00-150.00  136
 13  ω    103.00 172.00   0.50    1.50    --  107.46  77.00-180.00  138
 14  ω     39.00 116.00   0.50    1.50    --  107.46 -15.00 -30.00  154
 15  ω     97.00 170.00   0.50    1.50    --  107.46 125.00 -90.00  146
 16  ω     39.00 107.00   0.50    1.50    --  107.46 -94.00   0.00  136
 17  ω     39.00 116.00   0.50    1.50    --  107.46 -15.00 -90.00  154
 18  ω     39.00 111.00   0.50    1.50    --  107.46 -30.00-180.00  144
 19  ω     45.00 113.00   0.50    1.50    --  107.46-125.00  90.00  136
 20  ω     43.00 112.00   0.50    1.50    --  107.46 -45.00 -60.00  138
 21  ω     43.00 112.00   0.50    1.50    --  107.46 -45.00 150.00  138
 22  ω     38.00 113.00   0.50    0.24    --   49.56  57.00  60.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             6546
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.107
_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)+(0.0760P)²+2.7928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O6(0.65) H6F(0.65) H6G(0.65) O5(0.35)
3.a Free rotating group:
 O6(H6F,H6G)
3.b Rotating group:
 N5(H5A,H5B), N6(H6A,H6B)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C20(H20), C25(H25), C22(H22), C21(H21), C26(H26), C27(H27),
 C17(H17), C7(H7), C29(H29), C30(H30), C12(H12), C4(H4)
3.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C6(H6C,H6D,H6E), C19(H19A,H19B,H19C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84197(3) 0.52901(2) 0.25246(2) 0.01419(11) Uani 1 1 d . . . . .
Cl1 Cl 1.02796(6) 0.80352(4) 0.51368(3) 0.02682(15) Uani 1 1 d . . . . .
O2 O 0.78047(15) 0.60479(9) 0.31154(9) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.75127(15) 0.44976(10) 0.28990(9) 0.0181(3) Uani 1 1 d . . . . .
O3 O 0.61885(17) 0.36074(10) 0.35523(10) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.66458(17) 0.68726(11) 0.39091(11) 0.0262(4) Uani 1 1 d . . . . .
N4 N 0.68842(18) 0.54923(11) 0.16272(11) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.98522(18) 0.51304(12) 0.34834(11) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.90828(18) 0.45714(12) 0.19178(11) 0.0175(4) Uani 1 1 d . . . . .
N5 N 1.2786(2) 0.48405(14) 0.56080(12) 0.0258(4) Uani 1 1 d . . . . .
H5A H 1.270645 0.438559 0.583400 0.031 Uiso 1 1 d R U . . .
H5B H 1.350921 0.484697 0.549493 0.031 Uiso 1 1 d R U . . .
C9 C 0.8783(2) 0.38336(13) 0.17863(13) 0.0189(4) Uani 1 1 d . . . . .
H9 H 0.917899 0.354607 0.146110 0.023 Uiso 1 1 calc R U . . .
N2 N 0.93508(17) 0.60564(12) 0.21539(11) 0.0175(4) Uani 1 1 d . . . . .
O8 O 1.0686(3) 0.74969(15) 0.57883(13) 0.0550(7) Uani 1 1 d . . . . .
O9 O 1.1170(2) 0.86835(15) 0.52449(16) 0.0502(6) Uani 1 1 d . . . . .
C1 C 0.7356(2) 0.37624(13) 0.26443(13) 0.0181(4) Uani 1 1 d . . . . .
O7 O 1.0164(3) 0.76465(13) 0.43953(12) 0.0444(6) Uani 1 1 d . . . . .
C13 C 0.8218(2) 0.71962(14) 0.23950(14) 0.0198(4) Uani 1 1 d . . . . .
C24 C 1.1405(2) 0.56873(15) 0.46189(13) 0.0209(5) Uani 1 1 d . . . . .
H24 H 1.179861 0.614738 0.489722 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7899(2) 0.34116(13) 0.20921(13) 0.0189(4) Uani 1 1 d . . . . .
C20 C 0.7966(2) 0.80145(14) 0.22238(15) 0.0239(5) Uani 1 1 d . . . . .
H20 H 0.831717 0.826983 0.185652 0.029 Uiso 1 1 calc R U . . .
C25 C 1.0439(2) 0.57600(14) 0.39171(13) 0.0202(4) Uani 1 1 d . . . . .
H25 H 1.016949 0.627760 0.372677 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4650(2) 0.59450(13) 0.04404(14) 0.0202(4) Uani 1 1 d . . . . .
C22 C 1.1177(2) 0.42807(14) 0.44804(13) 0.0203(4) Uani 1 1 d . . . . .
H22 H 1.140821 0.375635 0.466493 0.024 Uiso 1 1 calc R U . . .
C21 C 1.0225(2) 0.44001(14) 0.37825(13) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.980767 0.395022 0.349579 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6880(2) 0.56633(13) 0.08747(13) 0.0192(4) Uani 1 1 d . . . . .
H26 H 0.765771 0.563250 0.075146 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5813(2) 0.58787(14) 0.02797(13) 0.0206(5) Uani 1 1 d . . . . .
H27 H 0.586186 0.598334 -0.024199 0.025 Uiso 1 1 calc R U . . .
N6 N 0.3586(2) 0.61932(13) -0.01226(13) 0.0266(4) Uani 1 1 d . . . . .
H6A H 0.350616 0.594214 -0.057639 0.032 Uiso 1 1 d R U . . .
H6B H 0.291643 0.609342 0.003679 0.032 Uiso 1 1 d R U . . .
C15 C 0.7018(2) 0.72771(14) 0.33412(15) 0.0222(5) Uani 1 1 d . . . . .
C17 C 0.6778(2) 0.80687(14) 0.31597(16) 0.0256(5) Uani 1 1 d . . . . .
H17 H 0.630419 0.836632 0.343058 0.031 Uiso 1 1 calc R U . . .
C23 C 1.1810(2) 0.49298(15) 0.49234(13) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.7623(2) 0.26122(14) 0.18402(14) 0.0229(5) Uani 1 1 d . . . . .
H7 H 0.800146 0.238828 0.147039 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4652(2) 0.57488(14) 0.12184(14) 0.0211(5) Uani 1 1 d . . . . .
H29 H 0.388540 0.576692 0.135643 0.025 Uiso 1 1 calc R U . . .
O10 O 0.9087(2) 0.83651(18) 0.51329(15) 0.0551(7) Uani 1 1 d . . . . .
C30 C 0.5758(2) 0.55314(14) 0.17785(14) 0.0198(4) Uani 1 1 d . . . . .
H30 H 0.573213 0.540143 0.229981 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9963(2) 0.49246(15) 0.15261(14) 0.0215(5) Uani 1 1 d . . . . .
H10A H 0.952411 0.501799 0.095300 0.026 Uiso 1 1 calc R U . . .
H10B H 1.068767 0.456439 0.157148 0.026 Uiso 1 1 calc R U . . .
C12 C 0.9123(2) 0.68079(14) 0.20880(13) 0.0190(4) Uani 1 1 d . . . . .
H12 H 0.958226 0.712117 0.181996 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6816(2) 0.21575(14) 0.21232(15) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.6597(2) 0.32566(14) 0.29683(14) 0.0213(5) Uani 1 1 d . . . . .
C14 C 0.7685(2) 0.68038(13) 0.29323(13) 0.0176(4) Uani 1 1 d . . . . .
C11 C 1.0422(2) 0.57039(14) 0.19459(14) 0.0201(4) Uani 1 1 d . . . . .
H11A H 1.113886 0.561034 0.243363 0.024 Uiso 1 1 calc R U . . .
H11B H 1.071020 0.606315 0.158928 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7226(2) 0.84438(14) 0.25770(17) 0.0272(5) Uani 1 1 d . . . . .
C16 C 0.6227(3) 0.73258(18) 0.44688(17) 0.0334(6) Uani 1 1 d . . . . .
H16A H 0.540812 0.757086 0.419652 0.050 Uiso 1 1 calc R U . . .
H16B H 0.684949 0.774055 0.469945 0.050 Uiso 1 1 calc R U . . .
H16C H 0.613533 0.697710 0.489472 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6457(3) 0.13230(15) 0.18329(19) 0.0326(6) Uani 1 1 d . . . . .
H6C H 0.554120 0.129529 0.157192 0.049 Uiso 1 1 calc R U . . .
H6D H 0.668964 0.095729 0.228751 0.049 Uiso 1 1 calc R U . . .
H6E H 0.690632 0.117441 0.145066 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6329(2) 0.24905(15) 0.27051(15) 0.0250(5) Uani 1 1 d . . . . .
H4 H 0.580023 0.217644 0.292244 0.030 Uiso 1 1 calc R U . . .
C19 C 0.6870(3) 0.92972(16) 0.2355(2) 0.0343(6) Uani 1 1 d . . . . .
H19A H 0.734364 0.949113 0.200190 0.051 Uiso 1 1 calc R U . . .
H19B H 0.707719 0.962209 0.284008 0.051 Uiso 1 1 calc R U . . .
H19C H 0.595984 0.933150 0.207984 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5661(3) 0.31020(18) 0.40211(17) 0.0346(6) Uani 1 1 d . . . . .
H3A H 0.485815 0.288218 0.368560 0.052 Uiso 1 1 calc R U . . .
H3B H 0.551070 0.340772 0.445864 0.052 Uiso 1 1 calc R U . . .
H3C H 0.625288 0.266845 0.424139 0.052 Uiso 1 1 calc R U . . .
O6 O 0.7957(10) 0.5278(6) -0.0613(7) 0.147(4) Uani 0.65 1 d G . P . .
H6F H 0.857563 0.561899 -0.049123 0.221 Uiso 0.65 1 d G U P . .
H6G H 0.832628 0.481888 -0.050586 0.221 Uiso 0.65 1 d G U P . .
O5 O 0.493(2) 0.4586(9) 0.4920(16) 0.182(10) Uani 0.35 1 d . . P A 1


_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 O2 1.8958(16) . ?
Co1 O1 1.9026(17) . ?
Co1 N4 1.9699(19) . ?
Co1 N3 1.9543(19) . ?
Co1 N1 1.900(2) . ?
Co1 N2 1.8857(19) . ?
Cl1 O8 1.423(2) . ?
Cl1 O9 1.445(2) . ?
Cl1 O7 1.429(2) . ?
Cl1 O10 1.430(2) . ?
O2 C14 1.311(3) . ?
O1 C1 1.312(3) . ?
O3 C2 1.372(3) . ?
O3 C3 1.425(3) . ?
O4 C15 1.369(3) . ?
O4 C16 1.427(3) . ?
N4 C26 1.351(3) . ?
N4 C30 1.351(3) . ?
N3 C25 1.353(3) . ?
N3 C21 1.354(3) . ?
N1 C9 1.290(3) . ?
N1 C10 1.476(3) . ?
N5 H5A 0.8801 . ?
N5 H5B 0.8801 . ?
N5 C23 1.362(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.438(3) . ?
N2 C12 1.290(3) . ?
N2 C11 1.467(3) . ?
C1 C8 1.414(3) . ?
C1 C2 1.429(3) . ?
C13 C20 1.422(3) . ?
C13 C12 1.429(3) . ?
C13 C14 1.418(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(3) . ?
C24 C23 1.405(3) . ?
C8 C7 1.423(3) . ?
C20 H20 0.9500 . ?
C20 C18 1.372(4) . ?
C25 H25 0.9500 . ?
C28 C27 1.402(3) . ?
C28 N6 1.357(3) . ?
C28 C29 1.405(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.370(3) . ?
C22 C23 1.403(3) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.370(3) . ?
C27 H27 0.9500 . ?
N6 H6A 0.8829 . ?
N6 H6B 0.8826 . ?
C15 C17 1.379(3) . ?
C15 C14 1.419(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(4) . ?
C7 H7 0.9500 . ?
C7 C5 1.377(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(3) . ?
C30 H30 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(3) . ?
C12 H12 0.9500 . ?
C5 C6 1.509(3) . ?
C5 C4 1.407(4) . ?
C2 C4 1.374(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C19 1.512(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6D 0.9800 . ?
C6 H6E 0.9800 . ?
C4 H4 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O6 H6F 0.8701 . ?
O6 H6G 0.8698 . ?
O5 O5 1.42(3) 3_666 ?

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
O2 Co1 O1 88.35(7) . . ?
O2 Co1 N4 87.48(7) . . ?
O2 Co1 N3 87.31(8) . . ?
O2 Co1 N1 177.16(8) . . ?
O1 Co1 N4 88.86(7) . . ?
O1 Co1 N3 88.93(7) . . ?
N3 Co1 N4 174.40(8) . . ?
N1 Co1 O1 94.48(8) . . ?
N1 Co1 N4 92.71(8) . . ?
N1 Co1 N3 92.59(8) . . ?
N2 Co1 O2 92.86(8) . . ?
N2 Co1 O1 178.54(8) . . ?
N2 Co1 N4 92.00(8) . . ?
N2 Co1 N3 90.32(8) . . ?
N2 Co1 N1 84.30(9) . . ?
O8 Cl1 O9 109.74(18) . . ?
O8 Cl1 O7 111.12(14) . . ?
O8 Cl1 O10 108.71(17) . . ?
O7 Cl1 O9 109.77(14) . . ?
O7 Cl1 O10 110.08(16) . . ?
O10 Cl1 O9 107.33(16) . . ?
C14 O2 Co1 123.18(15) . . ?
C1 O1 Co1 125.14(15) . . ?
C2 O3 C3 117.2(2) . . ?
C15 O4 C16 117.7(2) . . ?
C26 N4 Co1 124.67(16) . . ?
C26 N4 C30 116.6(2) . . ?
C30 N4 Co1 118.44(15) . . ?
C25 N3 Co1 120.34(16) . . ?
C25 N3 C21 117.14(19) . . ?
C21 N3 Co1 122.25(16) . . ?
C9 N1 Co1 126.42(17) . . ?
C9 N1 C10 118.4(2) . . ?
C10 N1 Co1 115.06(15) . . ?
H5A N5 H5B 109.5 . . ?
C23 N5 H5A 109.5 . . ?
C23 N5 H5B 109.5 . . ?
N1 C9 H9 117.4 . . ?
N1 C9 C8 125.3(2) . . ?
C8 C9 H9 117.4 . . ?
C12 N2 Co1 126.25(16) . . ?
C12 N2 C11 121.8(2) . . ?
C11 N2 Co1 111.98(15) . . ?
O1 C1 C8 126.1(2) . . ?
O1 C1 C2 117.5(2) . . ?
C8 C1 C2 116.4(2) . . ?
C20 C13 C12 118.7(2) . . ?
C14 C13 C20 119.9(2) . . ?
C14 C13 C12 121.0(2) . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C1 C8 C9 121.7(2) . . ?
C1 C8 C7 120.9(2) . . ?
C7 C8 C9 117.3(2) . . ?
C13 C20 H20 119.2 . . ?
C18 C20 C13 121.5(2) . . ?
C18 C20 H20 119.2 . . ?
N3 C25 C24 123.2(2) . . ?
N3 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C28 C29 116.3(2) . . ?
N6 C28 C27 121.8(2) . . ?
N6 C28 C29 121.9(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
N3 C21 C22 122.9(2) . . ?
N3 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
N4 C26 H26 118.2 . . ?
N4 C26 C27 123.5(2) . . ?
C27 C26 H26 118.2 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 N6 H6A 109.8 . . ?
C28 N6 H6B 109.7 . . ?
H6A N6 H6B 109.2 . . ?
O4 C15 C17 124.8(2) . . ?
O4 C15 C14 113.8(2) . . ?
C17 C15 C14 121.4(2) . . ?
C15 C17 H17 119.5 . . ?
C15 C17 C18 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
N5 C23 C24 120.9(2) . . ?
N5 C23 C22 122.4(2) . . ?
C22 C23 C24 116.7(2) . . ?
C8 C7 H7 119.4 . . ?
C5 C7 C8 121.1(2) . . ?
C5 C7 H7 119.4 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
N4 C30 C29 123.4(2) . . ?
N4 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N1 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
N1 C10 C11 107.14(19) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
N2 C12 C13 123.8(2) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C7 C5 C6 122.1(3) . . ?
C7 C5 C4 118.1(2) . . ?
C4 C5 C6 119.9(2) . . ?
O3 C2 C1 113.9(2) . . ?
O3 C2 C4 124.8(2) . . ?
C4 C2 C1 121.4(2) . . ?
O2 C14 C13 125.8(2) . . ?
O2 C14 C15 116.9(2) . . ?
C13 C14 C15 117.2(2) . . ?
N2 C11 C10 107.08(18) . . ?
N2 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C20 C18 C17 118.5(2) . . ?
C20 C18 C19 122.0(3) . . ?
C17 C18 C19 119.5(2) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 H6C 109.5 . . ?
C5 C6 H6D 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6C C6 H6D 109.5 . . ?
H6C C6 H6E 109.5 . . ?
H6D C6 H6E 109.5 . . ?
C5 C4 H4 119.0 . . ?
C2 C4 C5 121.9(2) . . ?
C2 C4 H4 119.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H6F O6 H6G 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O2 0.88 2.21 2.928(3) 138.6 3_766
N5 H5A O4 0.88 2.24 3.023(3) 147.8 3_766
N5 H5B O5 0.88 2.15 2.996(16) 160.7 1_655
N5 H5B O5 0.88 2.28 3.098(17) 154.9 3_766
N6 H6B O9 0.88 2.11 2.939(3) 157.2 4_475
O6 H6F O10 0.87 2.02 2.744(12) 139.9 4_575
O6 H6G O9 0.87 2.01 2.865(11) 168.2 2_745

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 O2 C14 C13 -13.8(3) . . . . ?
Co1 O2 C14 C15 169.71(15) . . . . ?
Co1 O1 C1 C8 4.7(3) . . . . ?
Co1 O1 C1 C2 -177.25(14) . . . . ?
Co1 N4 C26 C27 -173.26(18) . . . . ?
Co1 N4 C30 C29 173.05(18) . . . . ?
Co1 N3 C25 C24 176.40(18) . . . . ?
Co1 N3 C21 C22 -175.89(17) . . . . ?
Co1 N1 C9 C8 -1.3(3) . . . . ?
Co1 N1 C10 C11 18.7(2) . . . . ?
Co1 N2 C12 C13 9.2(3) . . . . ?
Co1 N2 C11 C10 40.6(2) . . . . ?
O2 Co1 N2 C12 -24.2(2) . . . . ?
O2 Co1 N2 C11 155.08(14) . . . . ?
O1 Co1 O2 C14 -154.96(17) . . . . ?
O1 Co1 N1 C9 7.5(2) . . . . ?
O1 Co1 N1 C10 -176.57(15) . . . . ?
O1 C1 C8 C9 4.5(3) . . . . ?
O1 C1 C8 C7 -177.9(2) . . . . ?
O1 C1 C2 O3 -3.8(3) . . . . ?
O1 C1 C2 C4 176.6(2) . . . . ?
O3 C2 C4 C5 -177.7(2) . . . . ?
O4 C15 C17 C18 178.4(2) . . . . ?
O4 C15 C14 O2 3.2(3) . . . . ?
O4 C15 C14 C13 -173.53(19) . . . . ?
N4 Co1 O2 C14 -66.03(17) . . . . ?
N4 Co1 N1 C9 -81.5(2) . . . . ?
N4 Co1 N1 C10 94.36(16) . . . . ?
N4 Co1 N2 C12 63.4(2) . . . . ?
N4 Co1 N2 C11 -117.34(15) . . . . ?
N4 C26 C27 C28 1.1(4) . . . . ?
N3 Co1 O2 C14 116.04(17) . . . . ?
N3 Co1 N1 C9 96.6(2) . . . . ?
N3 Co1 N1 C10 -87.45(16) . . . . ?
N3 Co1 N2 C12 -111.5(2) . . . . ?
N3 Co1 N2 C11 67.76(15) . . . . ?
N1 Co1 N2 C12 155.9(2) . . . . ?
N1 Co1 N2 C11 -24.81(15) . . . . ?
N1 C9 C8 C1 -6.4(3) . . . . ?
N1 C9 C8 C7 175.9(2) . . . . ?
N1 C10 C11 N2 -36.5(2) . . . . ?
C9 N1 C10 C11 -165.0(2) . . . . ?
C9 C8 C7 C5 178.0(2) . . . . ?
N2 Co1 O2 C14 25.85(17) . . . . ?
N2 Co1 N1 C9 -173.3(2) . . . . ?
N2 Co1 N1 C10 2.62(15) . . . . ?
C1 C8 C7 C5 0.3(3) . . . . ?
C1 C2 C4 C5 1.9(4) . . . . ?
C13 C20 C18 C17 4.0(4) . . . . ?
C13 C20 C18 C19 -175.4(2) . . . . ?
C8 C1 C2 O3 174.46(19) . . . . ?
C8 C1 C2 C4 -5.2(3) . . . . ?
C8 C7 C5 C6 176.8(2) . . . . ?
C8 C7 C5 C4 -3.7(3) . . . . ?
C20 C13 C12 N2 -174.4(2) . . . . ?
C20 C13 C14 O2 177.2(2) . . . . ?
C20 C13 C14 C15 -6.4(3) . . . . ?
C25 N3 C21 C22 -1.9(3) . . . . ?
C25 C24 C23 N5 178.4(2) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C28 C29 C30 N4 0.0(4) . . . . ?
C21 N3 C25 C24 2.3(3) . . . . ?
C21 C22 C23 N5 -178.0(2) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C26 N4 C30 C29 -1.5(3) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
N6 C28 C27 C26 176.8(2) . . . . ?
N6 C28 C29 C30 -177.4(2) . . . . ?
C15 C17 C18 C20 -3.4(4) . . . . ?
C15 C17 C18 C19 175.9(2) . . . . ?
C17 C15 C14 O2 -176.3(2) . . . . ?
C17 C15 C14 C13 7.0(3) . . . . ?
C23 C24 C25 N3 -1.1(4) . . . . ?
C23 C22 C21 N3 0.4(4) . . . . ?
C7 C5 C4 C2 2.6(4) . . . . ?
C29 C28 C27 C26 -2.5(3) . . . . ?
C30 N4 C26 C27 0.9(3) . . . . ?
C10 N1 C9 C8 -177.1(2) . . . . ?
C12 N2 C11 C10 -140.1(2) . . . . ?
C12 C13 C20 C18 -172.1(2) . . . . ?
C12 C13 C14 O2 -9.9(3) . . . . ?
C12 C13 C14 C15 166.6(2) . . . . ?
C2 C1 C8 C9 -173.6(2) . . . . ?
C2 C1 C8 C7 4.1(3) . . . . ?
C14 C13 C20 C18 1.0(4) . . . . ?
C14 C13 C12 N2 12.6(3) . . . . ?
C14 C15 C17 C18 -2.2(4) . . . . ?
C11 N2 C12 C13 -170.0(2) . . . . ?
C16 O4 C15 C17 -14.2(3) . . . . ?
C16 O4 C15 C14 166.3(2) . . . . ?
C6 C5 C4 C2 -177.8(2) . . . . ?
C3 O3 C2 C1 -167.0(2) . . . . ?
C3 O3 C2 C4 12.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_complex-3
_database_code_depnum_ccdc_archive 'CCDC 2283820'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Co N4 O4, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C30 H33 Cl Co N4 O8.50'
_chemical_formula_weight         679.98
_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'
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'

_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                   12.0243(17)
_cell_length_b                   19.665(3)
_cell_length_c                   13.204(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.104(6)
_cell_angle_gamma                90
_cell_volume                     3121.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    528
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88578
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.943
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5285
_reflns_number_total             5977
_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       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.058
_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)+(0.0445P)²+2.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O5(0.5) H5A(0.5) H5B(0.5)
 Fixed X: H5A(1.20169)
 Fixed Y: H5A(0.606)
 Fixed Z: H5A(0.2051)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C12(H12), C17(H17), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
3.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.79188(2) 0.69436(2) 0.28903(2) 0.01977(9) Uani 1 1 d . . . . .
O1 O 0.82003(11) 0.64345(6) 0.40893(10) 0.0212(3) Uani 1 1 d . . . . .
O3 O 0.78421(13) 0.57330(7) 0.57260(11) 0.0301(3) Uani 1 1 d . . . . .
O2 O 0.69427(11) 0.74825(7) 0.36572(10) 0.0242(3) Uani 1 1 d . . . . .
O4 O 0.53334(13) 0.78229(9) 0.48596(12) 0.0378(4) Uani 1 1 d . . . . .
N1 N 0.88969(14) 0.64186(8) 0.21159(12) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.76766(14) 0.74350(8) 0.16732(12) 0.0250(4) Uani 1 1 d . . . . .
N4 N 0.66660(14) 0.63327(8) 0.25825(13) 0.0241(3) Uani 1 1 d . . . . .
N3 N 0.91591(14) 0.75547(8) 0.32849(12) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.84705(15) 0.57856(9) 0.40591(14) 0.0208(4) Uani 1 1 d . . . . .
C2 C 0.82983(16) 0.53832(10) 0.49395(15) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.7690(2) 0.53601(11) 0.66398(16) 0.0326(5) Uani 1 1 d . . . . .
H3A H 0.722225 0.496173 0.649935 0.049 Uiso 1 1 calc R U . . .
H3B H 0.732806 0.565116 0.713786 0.049 Uiso 1 1 calc R U . . .
H3C H 0.841478 0.521144 0.690979 0.049 Uiso 1 1 calc R U . . .
C4 C 0.85784(17) 0.47036(10) 0.49628(16) 0.0261(4) Uani 1 1 d . . . . .
H4 H 0.844785 0.444858 0.555980 0.031 Uiso 1 1 calc R U . . .
C5 C 0.90506(17) 0.43784(10) 0.41297(16) 0.0270(4) Uani 1 1 d . . . . .
C6 C 0.9346(2) 0.36303(11) 0.41808(19) 0.0365(5) Uani 1 1 d . . . . .
H6A H 0.958287 0.347564 0.351317 0.055 Uiso 1 1 calc R U . . .
H6B H 0.869361 0.336900 0.438535 0.055 Uiso 1 1 calc R U . . .
H6C H 0.995242 0.356215 0.467684 0.055 Uiso 1 1 calc R U . . .
C7 C 0.92341(17) 0.47559(10) 0.32823(16) 0.0257(4) Uani 1 1 d . . . . .
H7 H 0.956274 0.454543 0.271371 0.031 Uiso 1 1 calc R U . . .
C8 C 0.89470(16) 0.54535(10) 0.32292(15) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.92158(16) 0.58104(10) 0.23194(15) 0.0242(4) Uani 1 1 d . . . . .
H9 H 0.965782 0.558220 0.183705 0.029 Uiso 1 1 calc R U . . .
C10 C 0.92949(19) 0.67756(12) 0.12122(16) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.951526 0.644258 0.069082 0.038 Uiso 1 1 calc R U . . .
H10B H 0.995041 0.705868 0.139181 0.038 Uiso 1 1 calc R U . . .
C11 C 0.83590(19) 0.72193(12) 0.08083(16) 0.0319(5) Uani 1 1 d . . . . .
H11A H 0.866615 0.762263 0.046288 0.038 Uiso 1 1 calc R U . . .
H11B H 0.789596 0.696172 0.031307 0.038 Uiso 1 1 calc R U . . .
C12 C 0.69129(18) 0.78813(11) 0.15161(16) 0.0297(5) Uani 1 1 d . . . . .
H12 H 0.687518 0.808848 0.086635 0.036 Uiso 1 1 calc R U . . .
C13 C 0.61117(18) 0.80919(10) 0.22448(17) 0.0300(5) Uani 1 1 d . . . . .
C14 C 0.61531(17) 0.78627(10) 0.32570(16) 0.0264(4) Uani 1 1 d . . . . .
C15 C 0.52609(18) 0.80654(11) 0.38895(18) 0.0310(5) Uani 1 1 d . . . . .
C16 C 0.4376(2) 0.79160(15) 0.5466(2) 0.0465(6) Uani 1 1 d . . . . .
H16A H 0.420709 0.840231 0.551660 0.070 Uiso 1 1 calc R U . . .
H16B H 0.452192 0.773141 0.614533 0.070 Uiso 1 1 calc R U . . .
H16C H 0.374016 0.767837 0.515384 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4408(2) 0.84678(12) 0.3520(2) 0.0383(5) Uani 1 1 d . . . . .
H17 H 0.382397 0.859289 0.395674 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4380(2) 0.86981(12) 0.2512(2) 0.0413(6) Uani 1 1 d . . . . .
C19 C 0.3383(2) 0.90998(15) 0.2136(3) 0.0573(8) Uani 1 1 d . . . . .
H19A H 0.357003 0.933797 0.150970 0.086 Uiso 1 1 calc R U . . .
H19B H 0.317238 0.943204 0.265085 0.086 Uiso 1 1 calc R U . . .
H19C H 0.275888 0.878960 0.200195 0.086 Uiso 1 1 calc R U . . .
C20 C 0.5227(2) 0.85176(11) 0.19017(19) 0.0377(5) Uani 1 1 d . . . . .
H20 H 0.522870 0.868103 0.122474 0.045 Uiso 1 1 calc R U . . .
C21 C 0.64934(18) 0.60355(11) 0.16775(16) 0.0296(4) Uani 1 1 d . . . . .
H21 H 0.700335 0.612189 0.115206 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5602(2) 0.56089(13) 0.14817(19) 0.0393(5) Uani 1 1 d . . . . .
H22 H 0.550283 0.540740 0.083241 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4862(2) 0.54794(14) 0.2238(2) 0.0441(6) Uani 1 1 d . . . . .
H23 H 0.424012 0.518970 0.212133 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5044(2) 0.57817(14) 0.31719(19) 0.0424(6) Uani 1 1 d . . . . .
H24 H 0.454835 0.569806 0.370930 0.051 Uiso 1 1 calc R U . . .
C25 C 0.59448(18) 0.62036(12) 0.33215(17) 0.0321(5) Uani 1 1 d . . . . .
H25 H 0.605956 0.640933 0.396604 0.039 Uiso 1 1 calc R U . . .
C26 C 0.89892(18) 0.82284(10) 0.34068(15) 0.0260(4) Uani 1 1 d . . . . .
H26 H 0.826862 0.840909 0.327281 0.031 Uiso 1 1 calc R U . . .
C27 C 0.98307(19) 0.86630(11) 0.37201(16) 0.0305(5) Uani 1 1 d . . . . .
H27 H 0.968257 0.913300 0.381447 0.037 Uiso 1 1 calc R U . . .
C28 C 1.0887(2) 0.84102(12) 0.38952(17) 0.0352(5) Uani 1 1 d . . . . .
H28 H 1.148056 0.870284 0.409418 0.042 Uiso 1 1 calc R U . . .
C29 C 1.10599(19) 0.77201(12) 0.37736(18) 0.0363(5) Uani 1 1 d . . . . .
H29 H 1.177730 0.753008 0.389072 0.044 Uiso 1 1 calc R U . . .
C30 C 1.01797(18) 0.73103(11) 0.34806(16) 0.0289(4) Uani 1 1 d . . . . .
H30 H 1.030300 0.683527 0.341495 0.035 Uiso 1 1 calc R U . . .
Cl1 Cl 0.78070(4) 0.49351(3) -0.04226(4) 0.03178(13) Uani 1 1 d . . . . .
O7 O 0.7279(2) 0.55502(11) -0.07397(18) 0.0676(6) Uani 1 1 d . . . . .
O8 O 0.70008(19) 0.44477(12) -0.0178(2) 0.0720(7) Uani 1 1 d . . . . .
O9 O 0.8487(2) 0.46947(13) -0.12076(18) 0.0734(7) Uani 1 1 d . . . . .
O6 O 0.8468(2) 0.50637(14) 0.04502(19) 0.0818(8) Uani 1 1 d . . . . .
O5 O 1.2139(7) 0.6402(4) 0.2490(6) 0.112(2) Uani 0.5 1 d . . P . .
H5A H 1.201691 0.606000 0.205100 0.168 Uiso 0.5 1 d . U P . .
H5B H 1.273(8) 0.659(5) 0.244(8) 0.10(4) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8982(13) . ?
Co1 O2 1.8900(14) . ?
Co1 N1 1.8818(17) . ?
Co1 N2 1.8928(17) . ?
Co1 N4 1.9632(17) . ?
Co1 N3 1.9774(17) . ?
O1 C1 1.318(2) . ?
O3 C2 1.369(2) . ?
O3 C3 1.427(2) . ?
O2 C14 1.312(2) . ?
O4 C15 1.368(3) . ?
O4 C16 1.427(3) . ?
N1 C9 1.283(3) . ?
N1 C10 1.472(3) . ?
N2 C11 1.481(3) . ?
N2 C12 1.284(3) . ?
N4 C21 1.343(3) . ?
N4 C25 1.342(3) . ?
N3 C26 1.350(3) . ?
N3 C30 1.338(3) . ?
C1 C2 1.425(3) . ?
C1 C8 1.407(3) . ?
C2 C4 1.378(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.402(3) . ?
C5 C6 1.515(3) . ?
C5 C7 1.364(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.416(3) . ?
C8 C9 1.434(3) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.513(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.436(3) . ?
C13 C14 1.410(3) . ?
C13 C20 1.420(3) . ?
C14 C15 1.429(3) . ?
C15 C17 1.377(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.405(4) . ?
C18 C19 1.512(3) . ?
C18 C20 1.359(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9500 . ?
Cl1 O7 1.425(2) . ?
Cl1 O8 1.405(2) . ?
Cl1 O9 1.414(2) . ?
Cl1 O6 1.410(2) . ?
O5 H5A 0.898(7) . ?
O5 H5B 0.80(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 88.49(6) . . ?
O1 Co1 N3 88.81(6) . . ?
O2 Co1 O1 87.21(6) . . ?
O2 Co1 N2 94.69(7) . . ?
O2 Co1 N4 88.40(7) . . ?
O2 Co1 N3 89.49(7) . . ?
N1 Co1 O1 93.47(6) . . ?
N1 Co1 O2 179.15(7) . . ?
N1 Co1 N2 84.62(7) . . ?
N1 Co1 N4 92.11(7) . . ?
N1 Co1 N3 90.03(7) . . ?
N2 Co1 O1 178.08(7) . . ?
N2 Co1 N4 91.82(7) . . ?
N2 Co1 N3 90.94(7) . . ?
N4 Co1 N3 176.65(7) . . ?
C1 O1 Co1 121.71(12) . . ?
C2 O3 C3 116.30(16) . . ?
C14 O2 Co1 123.77(13) . . ?
C15 O4 C16 116.31(18) . . ?
C9 N1 Co1 125.81(14) . . ?
C9 N1 C10 120.92(17) . . ?
C10 N1 Co1 113.27(13) . . ?
C11 N2 Co1 115.47(13) . . ?
C12 N2 Co1 125.72(15) . . ?
C12 N2 C11 118.44(18) . . ?
C21 N4 Co1 123.74(14) . . ?
C25 N4 Co1 117.98(14) . . ?
C25 N4 C21 118.28(18) . . ?
C26 N3 Co1 120.83(14) . . ?
C30 N3 Co1 121.11(14) . . ?
C30 N3 C26 118.01(18) . . ?
O1 C1 C2 118.25(17) . . ?
O1 C1 C8 125.27(17) . . ?
C8 C1 C2 116.45(17) . . ?
O3 C2 C1 113.99(17) . . ?
O3 C2 C4 124.85(18) . . ?
C4 C2 C1 121.16(18) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4 119.1 . . ?
C2 C4 C5 121.82(19) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 120.42(19) . . ?
C7 C5 C4 118.02(18) . . ?
C7 C5 C6 121.6(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7 119.2 . . ?
C5 C7 C8 121.64(19) . . ?
C8 C7 H7 119.2 . . ?
C1 C8 C7 120.90(18) . . ?
C1 C8 C9 121.82(17) . . ?
C7 C8 C9 117.20(18) . . ?
N1 C9 C8 124.10(18) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N1 C10 H10A 110.1 . . ?
N1 C10 H10B 110.1 . . ?
N1 C10 C11 108.03(17) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
N2 C11 C10 108.22(16) . . ?
N2 C11 H11A 110.1 . . ?
N2 C11 H11B 110.1 . . ?
C10 C11 H11A 110.1 . . ?
C10 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 H12 117.4 . . ?
N2 C12 C13 125.15(19) . . ?
C13 C12 H12 117.4 . . ?
C14 C13 C12 122.08(19) . . ?
C14 C13 C20 120.2(2) . . ?
C20 C13 C12 117.6(2) . . ?
O2 C14 C13 125.17(19) . . ?
O2 C14 C15 117.99(19) . . ?
C13 C14 C15 116.84(19) . . ?
O4 C15 C14 114.52(18) . . ?
O4 C15 C17 124.5(2) . . ?
C17 C15 C14 121.0(2) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 119.2 . . ?
C15 C17 C18 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 119.0(3) . . ?
C20 C18 C17 118.2(2) . . ?
C20 C18 C19 122.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20 119.0 . . ?
C18 C20 C13 122.0(2) . . ?
C18 C20 H20 119.0 . . ?
N4 C21 H21 118.8 . . ?
N4 C21 C22 122.5(2) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.3(2) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.1 . . ?
N4 C25 C24 121.8(2) . . ?
N4 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N3 C26 H26 119.0 . . ?
N3 C26 C27 122.1(2) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(2) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.3(2) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(2) . . ?
C30 C29 H29 120.3 . . ?
N3 C30 C29 122.7(2) . . ?
N3 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
O8 Cl1 O7 109.97(15) . . ?
O8 Cl1 O9 110.59(16) . . ?
O8 Cl1 O6 108.36(17) . . ?
O9 Cl1 O7 109.19(14) . . ?
O6 Cl1 O7 109.19(16) . . ?
O6 Cl1 O9 109.53(17) . . ?
H5A O5 H5B 115(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3B O7 0.98 2.81 3.524(3) 130.2 1_556
C3 H3C O9 0.98 2.69 3.256(3) 117.5 1_556
C9 H9 O9 0.95 2.46 3.306(3) 148.7 3_765
C9 H9 O6 0.95 2.52 2.995(3) 111.2 .
C11 H11A O1 0.99 2.65 3.490(3) 143.3 4_575
C11 H11A N3 0.99 2.97 3.514(3) 115.8 4_575
C11 H11B O2 0.99 2.68 3.335(3) 123.8 4_575
C12 H12 O3 0.95 2.60 3.132(3) 115.6 4_575
C16 H16A O8 0.98 2.55 3.454(3) 153.1 2_655
C17 H17 O8 0.95 2.54 3.394(3) 149.1 2_655
C21 H21 N1 0.95 2.65 3.032(3) 104.4 .
C21 H21 N2 0.95 2.79 3.098(3) 100.0 .
C21 H21 O7 0.95 2.77 3.480(3) 132.6 .
C21 H21 O6 0.95 2.89 3.474(4) 120.7 .
C23 H23 O8 0.95 3.03 3.493(4) 111.7 3_665
C25 H25 O1 0.95 2.58 2.913(3) 101.1 .
C25 H25 O2 0.95 2.40 2.818(3) 106.2 .
C26 H26 O2 0.95 2.48 2.889(3) 105.9 .
C26 H26 O7 0.95 2.71 3.370(3) 126.8 4_576
C27 H27 O7 0.95 3.02 3.521(3) 114.1 4_576
C28 H28 O6 0.95 2.74 3.449(4) 131.7 2_755
C29 H29 O5 0.95 2.93 3.371(6) 109.9 .
C30 H30 N1 0.95 2.52 2.931(3) 106.1 .
C30 H30 O5 0.95 2.68 3.251(7) 119.0 .
O5 H5A O9 0.898(7) 1.945(3) 2.834(7) 170.4(5) 3_765

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -158.74(13) . . . . ?
Co1 O1 C1 C8 22.9(2) . . . . ?
Co1 O2 C14 C13 -20.2(3) . . . . ?
Co1 O2 C14 C15 159.99(14) . . . . ?
Co1 N1 C9 C8 -5.7(3) . . . . ?
Co1 N1 C10 C11 -35.0(2) . . . . ?
Co1 N2 C11 C10 -14.7(2) . . . . ?
Co1 N2 C12 C13 0.7(3) . . . . ?
Co1 N4 C21 C22 -179.83(18) . . . . ?
Co1 N4 C25 C24 180.00(19) . . . . ?
Co1 N3 C26 C27 177.43(15) . . . . ?
Co1 N3 C30 C29 -178.92(17) . . . . ?
O1 Co1 O2 C14 -159.92(15) . . . . ?
O1 Co1 N1 C9 22.16(17) . . . . ?
O1 Co1 N1 C10 -157.65(14) . . . . ?
O1 C1 C2 O3 1.0(3) . . . . ?
O1 C1 C2 C4 -179.04(18) . . . . ?
O1 C1 C8 C7 178.35(18) . . . . ?
O1 C1 C8 C9 1.7(3) . . . . ?
O3 C2 C4 C5 -179.56(18) . . . . ?
O2 Co1 O1 C1 150.69(14) . . . . ?
O2 Co1 N2 C11 176.00(14) . . . . ?
O2 Co1 N2 C12 -11.15(18) . . . . ?
O2 C14 C15 O4 -0.9(3) . . . . ?
O2 C14 C15 C17 179.6(2) . . . . ?
O4 C15 C17 C18 -179.7(2) . . . . ?
N1 Co1 O1 C1 -29.81(15) . . . . ?
N1 Co1 N2 C11 -3.50(14) . . . . ?
N1 Co1 N2 C12 169.35(18) . . . . ?
N1 C10 C11 N2 30.4(2) . . . . ?
N2 Co1 O2 C14 20.34(16) . . . . ?
N2 Co1 N1 C9 -158.09(18) . . . . ?
N2 Co1 N1 C10 22.11(14) . . . . ?
N2 C12 C13 C14 5.7(3) . . . . ?
N2 C12 C13 C20 -171.1(2) . . . . ?
N4 Co1 O1 C1 62.21(14) . . . . ?
N4 Co1 O2 C14 -71.36(16) . . . . ?
N4 Co1 N1 C9 -66.46(17) . . . . ?
N4 Co1 N1 C10 113.74(14) . . . . ?
N4 Co1 N2 C11 -95.45(15) . . . . ?
N4 Co1 N2 C12 77.40(18) . . . . ?
N4 C21 C22 C23 -0.2(4) . . . . ?
N3 Co1 O1 C1 -119.77(14) . . . . ?
N3 Co1 O2 C14 111.25(15) . . . . ?
N3 Co1 N1 C9 110.97(17) . . . . ?
N3 Co1 N1 C10 -68.84(14) . . . . ?
N3 Co1 N2 C11 86.44(15) . . . . ?
N3 Co1 N2 C12 -100.71(18) . . . . ?
N3 C26 C27 C28 1.5(3) . . . . ?
C1 C2 C4 C5 0.5(3) . . . . ?
C1 C8 C9 N1 -11.4(3) . . . . ?
C2 C1 C8 C7 0.0(3) . . . . ?
C2 C1 C8 C9 -176.68(17) . . . . ?
C2 C4 C5 C6 -179.9(2) . . . . ?
C2 C4 C5 C7 0.2(3) . . . . ?
C3 O3 C2 C1 -177.76(17) . . . . ?
C3 O3 C2 C4 2.3(3) . . . . ?
C4 C5 C7 C8 -0.8(3) . . . . ?
C5 C7 C8 C1 0.7(3) . . . . ?
C5 C7 C8 C9 177.54(19) . . . . ?
C6 C5 C7 C8 179.28(19) . . . . ?
C7 C8 C9 N1 171.78(19) . . . . ?
C8 C1 C2 O3 179.46(16) . . . . ?
C8 C1 C2 C4 -0.6(3) . . . . ?
C9 N1 C10 C11 145.18(19) . . . . ?
C10 N1 C9 C8 174.06(19) . . . . ?
C11 N2 C12 C13 173.35(19) . . . . ?
C12 N2 C11 C10 171.87(18) . . . . ?
C12 C13 C14 O2 4.9(3) . . . . ?
C12 C13 C14 C15 -175.24(19) . . . . ?
C12 C13 C20 C18 174.5(2) . . . . ?
C13 C14 C15 O4 179.23(18) . . . . ?
C13 C14 C15 C17 -0.2(3) . . . . ?
C14 C13 C20 C18 -2.4(3) . . . . ?
C14 C15 C17 C18 -0.3(3) . . . . ?
C15 C17 C18 C19 176.0(2) . . . . ?
C15 C17 C18 C20 -0.5(4) . . . . ?
C16 O4 C15 C14 -169.9(2) . . . . ?
C16 O4 C15 C17 9.5(3) . . . . ?
C17 C18 C20 C13 1.8(4) . . . . ?
C19 C18 C20 C13 -174.6(2) . . . . ?
C20 C13 C14 O2 -178.33(19) . . . . ?
C20 C13 C14 C15 1.5(3) . . . . ?
C21 N4 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 N4 -0.2(4) . . . . ?
C25 N4 C21 C22 0.4(3) . . . . ?
C26 N3 C30 C29 -1.7(3) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 N3 1.5(3) . . . . ?
C30 N3 C26 C27 0.2(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_complex-5
_database_code_depnum_ccdc_archive 'CCDC 2283819'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2023-12-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H31.5 Co N4 O6), 2(H2 O), Cl O4'
_chemical_formula_sum            'C60 H67 Cl Co2 N8 O18'
_chemical_formula_weight         1341.52
_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 0.0181 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'

_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                   25.3579(5)
_cell_length_b                   20.4126(3)
_cell_length_c                   14.2746(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.537(2)
_cell_angle_gamma                90
_cell_volume                     7118.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30755
_cell_measurement_temperature    297.5(6)
_cell_measurement_theta_max      77.1500
_cell_measurement_theta_min      3.8510
_shelx_estimated_absorpt_T_max   0.658
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    4.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.52a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.687
_diffrn_reflns_theta_min         3.618
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -35.00   0.50    4.95    --  -38.50 -30.00 -11.00  144
  2  ω    -42.00  30.00   0.50    4.95    --  -38.50  30.00 148.00  144
  3  ω    -19.00  53.00   0.50    4.95    --   49.31 -30.00 -11.00  144
  4  ω     46.00 118.00   0.50    4.95    --   49.31  30.00 148.00  144
  5  ω     39.00 111.00   0.50   21.45    --  107.46 -30.00 -11.00  144
  6  ω    104.00 176.00   0.50   21.45    --  107.46  30.00 148.00  144
  7  ω    -44.00  31.00   0.50    4.95    --  -38.50  19.00 -60.00  150
  8  ω     46.00 116.00   0.50    4.95    --   49.31  37.00-180.00  140
  9  ω    -13.00  61.00   0.50    4.95    --   49.31 -57.00-120.00  148
 10  ω    103.00 172.00   0.50   21.45    --  107.46  77.00   0.00  138
 11  ω     43.00 113.00   0.50   21.45    --  107.46-125.00 150.00  140
 12  ω    103.00 172.00   0.50   21.45    --  107.46  77.00  90.00  138
 13  ω     97.00 172.00   0.50   21.45    --  107.46 125.00  30.00  150
 14  ω     45.00 121.00   0.50   21.45    --  107.46 -61.00 150.00  152
 15  ω    104.00 176.00   0.50   21.45    --  107.46  30.00  30.00  144
 16  ω    103.00 172.00   0.50   21.45    --  107.46  77.00 150.00  138
 17  ω     39.00 107.00   0.50   21.45    --  107.46 -94.00 -90.00  136
 18  ω     45.00 121.00   0.50   21.45    --  107.46 -61.00  90.00  152
 19  ω     43.00 112.00   0.50   21.45    --  107.46 -45.00 150.00  138
 20  ω     38.00 112.00   0.50    4.95    --   49.31  57.00-120.00  148
 21  ω     38.00 112.00   0.50    4.95    --   49.31  57.00   0.00  148
 22  ω     38.00  88.00   0.50    4.95    --   49.31  57.00  60.00  100
 23  ω     38.00 112.00   0.50    4.95    --   49.31  57.00 -60.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10808
_reflns_number_total             14837
_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       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.52a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         14837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0756
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1445P)²+6.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2417
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B), O14(H14A,H14B)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C10(H10A,H10B), C41(H41A,H41B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C21(H21), C50(H50), C26(H26), C54(H54), C25(H25), C27(H27),
 C12(H12), C7(H7), C59(H59), C55(H55), C24(H24), C22(H22), C52(H52), C51(H51),
 C60(H60), C9(H9), C57(H57), C4(H4), C30(H30), C47(H47), C56(H56), C39(H39),
 C29(H29), C20(H20), C34(H34), C17(H17), C37(H37)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C46(H46A,H46B,H46C), C6(H6A,H6B,H6C), C49(H49A,H49B,H49C),
 C16(H16A,H16B,H16C), C33(H33A,H33B,H33C), C19(H19A,H19B,H19C), C36(H36A,H36B,
 H36C)
2.e Idealised tetrahedral OH refined as rotating group:
 O6'(H6'), O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43432(3) 0.30920(3) 0.86295(5) 0.04376(17) Uani 1 1 d . . . . .
Co1' Co 0.06063(3) 0.31345(3) 0.90669(5) 0.04309(17) Uani 1 1 d . . . . .
O2' O 0.07597(11) 0.33821(12) 1.03969(19) 0.0455(6) Uani 1 1 d . . . . .
O2 O 0.50924(12) 0.32403(13) 0.9245(2) 0.0510(6) Uani 1 1 d . . . . .
O1 O 0.41677(11) 0.33598(13) 0.9793(2) 0.0470(6) Uani 1 1 d . . . . .
O4' O 0.07579(13) 0.40667(14) 1.1934(2) 0.0555(7) Uani 1 1 d . . . . .
O1' O -0.01478(12) 0.32761(14) 0.8965(2) 0.0511(6) Uani 1 1 d . . . . .
O3 O 0.41919(13) 0.41487(15) 1.1241(2) 0.0601(7) Uani 1 1 d . . . . .
N2' N 0.13514(15) 0.30025(15) 0.9102(3) 0.0501(8) Uani 1 1 d . . . . .
N3' N 0.05330(14) 0.22190(15) 0.9469(2) 0.0476(7) Uani 1 1 d . . . . .
O7 O 0.51750(14) 0.33042(16) 1.1242(2) 0.0627(8) Uani 1 1 d G . . . .
H7A H 0.530518 0.330102 1.075305 0.094 Uiso 1 1 d G U . . .
H7B H 0.484467 0.342705 1.101612 0.094 Uiso 1 1 d G U . . .
N3 N 0.44311(14) 0.21862(15) 0.9114(3) 0.0478(7) Uani 1 1 d . . . . .
N4' N 0.06600(14) 0.40647(15) 0.8729(2) 0.0466(7) Uani 1 1 d . . . . .
N1 N 0.36006(14) 0.29280(16) 0.7991(3) 0.0504(8) Uani 1 1 d . . . . .
O4 O 0.60440(14) 0.3607(2) 1.0292(3) 0.0801(10) Uani 1 1 d . . . . .
O6' O 0.07219(18) 0.60322(15) 0.8105(3) 0.0753(10) Uani 1 1 d . . . . .
H6' H 0.063783 0.625593 0.851978 0.113 Uiso 1 1 calc R U . . .
O5' O 0.04173(17) 0.03133(16) 1.0364(3) 0.0811(11) Uani 1 1 d . . . . .
O6 O 0.42733(18) 0.59481(15) 0.7374(3) 0.0779(10) Uani 1 1 d . . . . .
H6 H 0.447459 0.616493 0.780887 0.117 Uiso 1 1 calc R U . . .
N4 N 0.42836(14) 0.40150(15) 0.8197(2) 0.0473(7) Uani 1 1 d . . . . .
N1' N 0.04686(16) 0.28807(16) 0.7760(3) 0.0523(8) Uani 1 1 d . . . . .
N2 N 0.44698(16) 0.28367(16) 0.7438(3) 0.0545(8) Uani 1 1 d . . . . .
O3' O -0.10680(15) 0.3749(2) 0.9103(3) 0.0840(11) Uani 1 1 d . . . . .
O5 O 0.45752(18) 0.02702(16) 1.0029(3) 0.0896(13) Uani 1 1 d . . . . .
C44 C 0.12389(16) 0.35975(17) 1.0912(3) 0.0429(8) Uani 1 1 d . . . . .
C45 C 0.12582(17) 0.39544(19) 1.1772(3) 0.0480(9) Uani 1 1 d . . . . .
C2 C 0.37193(18) 0.41455(19) 1.0512(3) 0.0507(9) Uani 1 1 d . . . . .
C42 C 0.17641(18) 0.31677(19) 0.9804(4) 0.0531(10) Uani 1 1 d . . . . .
H42 H 0.210987 0.307560 0.973042 0.064 Uiso 1 1 calc R U . . .
C1 C 0.37191(17) 0.37069(18) 0.9740(3) 0.0477(9) Uani 1 1 d . . . . .
C8 C 0.32388(17) 0.3663(2) 0.8969(3) 0.0515(9) Uani 1 1 d . . . . .
C21 C 0.40458(17) 0.18863(19) 0.9445(3) 0.0491(9) Uani 1 1 d . . . . .
H21 H 0.373642 0.212437 0.946577 0.059 Uiso 1 1 calc R U . . .
C43 C 0.17406(17) 0.34799(19) 1.0688(3) 0.0510(9) Uani 1 1 d . . . . .
C50 C 0.22347(19) 0.3686(2) 1.1343(4) 0.0633(11) Uani 1 1 d . . . . .
H50 H 0.256350 0.359159 1.120018 0.076 Uiso 1 1 calc R U . . .
C26 C 0.45302(19) 0.4475(2) 0.8836(3) 0.0542(10) Uani 1 1 d . . . . .
H26 H 0.470939 0.434604 0.946576 0.065 Uiso 1 1 calc R U . . .
C54 C 0.0909(2) 0.1291(2) 1.0444(3) 0.0559(10) Uani 1 1 d . . . . .
H54 H 0.120390 0.111103 1.090538 0.067 Uiso 1 1 calc R U . . .
C25 C 0.48776(19) 0.18320(19) 0.9111(4) 0.0564(10) Uani 1 1 d . . . . .
H25 H 0.514981 0.202872 0.888202 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4530(2) 0.5123(2) 0.8604(3) 0.0597(11) Uani 1 1 d . . . . .
H27 H 0.470007 0.542623 0.907382 0.072 Uiso 1 1 calc R U . . .
C14 C 0.54697(18) 0.3341(2) 0.8778(4) 0.0557(10) Uani 1 1 d . . . . .
C12 C 0.4903(2) 0.2972(2) 0.7165(4) 0.0623(12) Uani 1 1 d . . . . .
H12 H 0.489508 0.288643 0.652123 0.075 Uiso 1 1 calc R U . . .
C58 C 0.07002(19) 0.5401(2) 0.8325(3) 0.0553(10) Uani 1 1 d . . . . .
O15 O 0.2282(2) 0.3170(3) 0.6028(4) 0.124(2) Uani 1 1 d . . . . .
C7 C 0.27808(19) 0.4069(2) 0.8973(4) 0.0629(11) Uani 1 1 d . . . . .
H7 H 0.246439 0.403539 0.846377 0.075 Uiso 1 1 calc R U . . .
C31 C -0.04999(18) 0.3454(2) 0.8142(3) 0.0564(10) Uani 1 1 d . . . . .
C28 C 0.4273(2) 0.5329(2) 0.7658(3) 0.0592(11) Uani 1 1 d . . . . .
C59 C 0.0506(2) 0.5181(2) 0.9090(3) 0.0601(11) Uani 1 1 d . . . . .
H59 H 0.038724 0.547845 0.948181 0.072 Uiso 1 1 calc R U . . .
C55 C 0.09418(18) 0.19182(18) 1.0133(3) 0.0487(9) Uani 1 1 d . . . . .
H55 H 0.126312 0.215084 1.039249 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4952(2) 0.1197(2) 0.9425(4) 0.0607(11) Uani 1 1 d . . . . .
H24 H 0.527278 0.097678 0.942227 0.073 Uiso 1 1 calc R U . . .
C22 C 0.40831(19) 0.1253(2) 0.9752(3) 0.0548(10) Uani 1 1 d . . . . .
H22 H 0.379961 0.106891 0.996245 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2795(2) 0.4503(2) 0.9705(4) 0.0637(12) Uani 1 1 d . . . . .
C52 C 0.0008(2) 0.1235(2) 0.9403(3) 0.0589(11) Uani 1 1 d . . . . .
H52 H -0.032119 0.101788 0.914568 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0908(2) 0.2474(2) 0.7577(4) 0.0624(12) Uani 1 1 d . . . . .
H40A H 0.090357 0.249897 0.689618 0.075 Uiso 1 1 calc R U . . .
H40B H 0.085557 0.201980 0.773280 0.075 Uiso 1 1 calc R U . . .
C53 C 0.0436(2) 0.0915(2) 1.0078(3) 0.0592(11) Uani 1 1 d . . . . .
C51 C 0.00714(19) 0.18652(19) 0.9118(3) 0.0534(10) Uani 1 1 d . . . . .
H51 H -0.021783 0.205898 0.865971 0.064 Uiso 1 1 calc R U . . .
C60 C 0.0491(2) 0.4517(2) 0.9266(3) 0.0551(10) Uani 1 1 d . . . . .
H60 H 0.035795 0.437776 0.977980 0.066 Uiso 1 1 calc R U . . .
C10 C 0.3530(2) 0.2444(2) 0.7208(4) 0.0634(12) Uani 1 1 d . . . . .
H10A H 0.317828 0.250357 0.673665 0.076 Uiso 1 1 calc R U . . .
H10B H 0.354424 0.200366 0.747031 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5393(2) 0.3243(2) 0.7781(4) 0.0631(12) Uani 1 1 d . . . . .
C9 C 0.31914(18) 0.3216(2) 0.8177(3) 0.0552(10) Uani 1 1 d . . . . .
H9 H 0.284393 0.313064 0.777588 0.066 Uiso 1 1 calc R U . . .
C41 C 0.1444(2) 0.2721(3) 0.8202(4) 0.0679(13) Uani 1 1 d . . . . .
H41A H 0.170556 0.236439 0.836296 0.081 Uiso 1 1 calc R U . . .
H41B H 0.159035 0.305324 0.785507 0.081 Uiso 1 1 calc R U . . .
C57 C 0.0870(2) 0.4934(2) 0.7765(3) 0.0578(10) Uani 1 1 d . . . . .
H57 H 0.099910 0.505966 0.724138 0.069 Uiso 1 1 calc R U . . .
C4 C 0.32710(19) 0.4531(2) 1.0479(4) 0.0606(11) Uani 1 1 d . . . . .
H4 H 0.328356 0.482133 1.098719 0.073 Uiso 1 1 calc R U . . .
C23 C 0.4544(2) 0.0878(2) 0.9754(4) 0.0602(11) Uani 1 1 d . . . . .
C30 C 0.4027(2) 0.4213(2) 0.7304(3) 0.0627(12) Uani 1 1 d . . . . .
H30 H 0.384763 0.390132 0.685689 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5992(2) 0.3544(2) 0.9322(4) 0.0669(12) Uani 1 1 d . . . . .
C47 C 0.1753(2) 0.4151(2) 1.2376(3) 0.0589(11) Uani 1 1 d . . . . .
H47 H 0.175520 0.438289 1.293816 0.071 Uiso 1 1 calc R U . . .
C48 C 0.2247(2) 0.4015(3) 1.2174(4) 0.0652(12) Uani 1 1 d . . . . .
C56 C 0.08448(19) 0.42810(19) 0.7992(3) 0.0540(10) Uani 1 1 d . . . . .
H56 H 0.096308 0.397395 0.761187 0.065 Uiso 1 1 calc R U . . .
C39 C 0.0047(2) 0.3039(2) 0.7070(4) 0.0613(11) Uani 1 1 d . . . . .
H39 H 0.004264 0.292358 0.643754 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4012(3) 0.4855(2) 0.7009(4) 0.0733(14) Uani 1 1 d . . . . .
H29 H 0.382724 0.496862 0.637487 0.088 Uiso 1 1 calc R U . . .
C32 C -0.1004(2) 0.3725(3) 0.8188(4) 0.0686(13) Uani 1 1 d . . . . .
C38 C -0.0417(2) 0.3382(2) 0.7215(4) 0.0645(12) Uani 1 1 d . . . . .
O17 O 0.2918(3) 0.3872(4) 0.5679(5) 0.161(3) Uani 1 1 d . . . . .
O18 O 0.2059(2) 0.3722(4) 0.4600(4) 0.161(3) Uani 1 1 d . . . . .
C3 C 0.4241(2) 0.4592(3) 1.2029(4) 0.0770(15) Uani 1 1 d . . . . .
H3A H 0.421496 0.503354 1.179090 0.116 Uiso 1 1 calc R U . . .
H3B H 0.458851 0.452939 1.249554 0.116 Uiso 1 1 calc R U . . .
H3C H 0.395233 0.451115 1.233380 0.116 Uiso 1 1 calc R U . . .
C46 C 0.0746(2) 0.4418(3) 1.2790(4) 0.0729(14) Uani 1 1 d . . . . .
H46A H 0.086248 0.486076 1.274115 0.109 Uiso 1 1 calc R U . . .
H46B H 0.098682 0.421123 1.334629 0.109 Uiso 1 1 calc R U . . .
H46C H 0.037960 0.441770 1.286021 0.109 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24870(6) 0.34681(10) 0.52999(13) 0.0984(5) Uani 1 1 d . . . . .
C6 C 0.2312(2) 0.4943(3) 0.9680(5) 0.0873(18) Uani 1 1 d . . . . .
H6A H 0.237272 0.536583 0.943356 0.131 Uiso 1 1 calc R U . . .
H6B H 0.226965 0.498961 1.032555 0.131 Uiso 1 1 calc R U . . .
H6C H 0.198564 0.475341 0.926535 0.131 Uiso 1 1 calc R U . . .
C20 C 0.5821(3) 0.3379(3) 0.7346(5) 0.0844(17) Uani 1 1 d . . . . .
H20 H 0.576379 0.331287 0.668168 0.101 Uiso 1 1 calc R U . . .
C11 C 0.3983(2) 0.2542(3) 0.6736(4) 0.0769(15) Uani 1 1 d . . . . .
H11A H 0.385979 0.282882 0.617765 0.092 Uiso 1 1 calc R U . . .
H11B H 0.408310 0.212458 0.650828 0.092 Uiso 1 1 calc R U . . .
C34 C -0.1387(3) 0.3927(3) 0.7375(5) 0.0934(19) Uani 1 1 d . . . . .
H34 H -0.171811 0.409181 0.743468 0.112 Uiso 1 1 calc R U . . .
C18 C 0.6316(3) 0.3606(4) 0.7885(6) 0.099(2) Uani 1 1 d . . . . .
C49 C 0.2778(3) 0.4230(4) 1.2865(5) 0.100(2) Uani 1 1 d . . . . .
H49A H 0.283865 0.398870 1.346134 0.150 Uiso 1 1 calc R U . . .
H49B H 0.276147 0.468967 1.299581 0.150 Uiso 1 1 calc R U . . .
H49C H 0.307375 0.414854 1.257724 0.150 Uiso 1 1 calc R U . . .
C17 C 0.6405(2) 0.3677(3) 0.8889(6) 0.0895(18) Uani 1 1 d . . . . .
H17 H 0.674550 0.381413 0.926735 0.107 Uiso 1 1 calc R U . . .
C37 C -0.0824(3) 0.3601(3) 0.6381(4) 0.0906(18) Uani 1 1 d . . . . .
H37 H -0.076759 0.354119 0.576947 0.109 Uiso 1 1 calc R U . . .
C35 C -0.1295(3) 0.3895(4) 0.6451(6) 0.110(2) Uani 1 1 d . . . . .
C16 C 0.6554(3) 0.3816(5) 1.0925(6) 0.120(3) Uani 1 1 d . . . . .
H16A H 0.662298 0.426221 1.078295 0.180 Uiso 1 1 calc R U . . .
H16B H 0.684368 0.354225 1.082889 0.180 Uiso 1 1 calc R U . . .
H16C H 0.653931 0.378195 1.158809 0.180 Uiso 1 1 calc R U . . .
C33 C -0.1567(3) 0.3986(6) 0.9211(7) 0.152(4) Uani 1 1 d . . . . .
H33A H -0.186307 0.373874 0.880313 0.228 Uiso 1 1 calc R U . . .
H33B H -0.160689 0.443925 0.902707 0.228 Uiso 1 1 calc R U . . .
H33C H -0.157427 0.394170 0.987732 0.228 Uiso 1 1 calc R U . . .
C19 C 0.6782(4) 0.3785(7) 0.7419(8) 0.171(5) Uani 1 1 d . . . . .
H19A H 0.701285 0.341024 0.743472 0.257 Uiso 1 1 calc R U . . .
H19B H 0.699446 0.413774 0.777644 0.257 Uiso 1 1 calc R U . . .
H19C H 0.662769 0.391807 0.675730 0.257 Uiso 1 1 calc R U . . .
C36 C -0.1713(4) 0.4171(6) 0.5569(7) 0.168(5) Uani 1 1 d . . . . .
H36A H -0.204775 0.392666 0.545955 0.252 Uiso 1 1 calc R U . . .
H36B H -0.157395 0.413718 0.500834 0.252 Uiso 1 1 calc R U . . .
H36C H -0.178164 0.462218 0.568329 0.252 Uiso 1 1 calc R U . . .
O16 O 0.2738(3) 0.2930(4) 0.4819(7) 0.182(3) Uani 1 1 d . . . . .
H5 H 0.500000 0.000000 1.000000 0.14(4) Uiso 1 2 d S . P . .
H5' H 0.000000 0.000000 1.000000 0.14(4) Uiso 1 2 d S . P . .
O14 O -0.02408(15) 0.17515(16) 0.5872(3) 0.0627(8) Uani 1 1 d G . . . .
H14A H -0.045099 0.172251 0.529971 0.094 Uiso 1 1 d G U . . .
H14B H 0.006771 0.161690 0.582230 0.094 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.892(3) . ?
Co1 O1 1.911(3) . ?
Co1 N3 1.966(3) . ?
Co1 N1 1.889(4) . ?
Co1 N4 1.976(3) . ?
Co1 N2 1.887(4) . ?
Co1' O2' 1.901(3) . ?
Co1' O1' 1.901(3) . ?
Co1' N2' 1.896(4) . ?
Co1' N3' 1.978(3) . ?
Co1' N4' 1.973(3) . ?
Co1' N1' 1.877(4) . ?
O2' C44 1.316(5) . ?
O2 C14 1.321(5) . ?
O1 C1 1.325(5) . ?
O4' C45 1.368(5) . ?
O4' C46 1.424(5) . ?
O1' C31 1.322(5) . ?
O3 C2 1.361(5) . ?
O3 C3 1.423(6) . ?
N2' C42 1.285(6) . ?
N2' C41 1.483(6) . ?
N3' C55 1.351(5) . ?
N3' C51 1.352(5) . ?
O7 H7A 0.8484 . ?
O7 H7B 0.8507 . ?
N3 C21 1.342(5) . ?
N3 C25 1.345(5) . ?
N4' C60 1.342(5) . ?
N4' C56 1.335(5) . ?
N1 C10 1.467(6) . ?
N1 C9 1.281(6) . ?
O4 C15 1.361(7) . ?
O4 C16 1.431(7) . ?
O6' H6' 0.8200 . ?
O6' C58 1.331(5) . ?
O5' C53 1.299(5) . ?
O5' H5' 1.226(4) . ?
O6 H6 0.8200 . ?
O6 C28 1.327(5) . ?
N4 C26 1.341(5) . ?
N4 C30 1.329(5) . ?
N1' C40 1.468(6) . ?
N1' C39 1.287(6) . ?
N2 C12 1.289(6) . ?
N2 C11 1.493(6) . ?
O3' C32 1.359(6) . ?
O3' C33 1.402(7) . ?
O5 C23 1.298(5) . ?
O5 H5 1.221(4) . ?
C44 C45 1.417(6) . ?
C44 C43 1.413(6) . ?
C45 C47 1.378(6) . ?
C2 C1 1.419(6) . ?
C2 C4 1.374(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.428(6) . ?
C1 C8 1.409(6) . ?
C8 C7 1.427(6) . ?
C8 C9 1.432(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(6) . ?
C43 C50 1.412(6) . ?
C50 H50 0.9300 . ?
C50 C48 1.357(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.365(6) . ?
C54 C53 1.402(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.368(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(6) . ?
C14 C13 1.398(7) . ?
C14 C15 1.406(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.429(7) . ?
C58 C59 1.387(6) . ?
C58 C57 1.384(6) . ?
O15 Cl1 1.418(5) . ?
C7 H7 0.9300 . ?
C7 C5 1.363(7) . ?
C31 C32 1.410(7) . ?
C31 C38 1.402(7) . ?
C28 C29 1.381(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(6) . ?
C55 H55 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.405(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(6) . ?
C5 C4 1.402(7) . ?
C5 C6 1.512(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.405(7) . ?
C52 C51 1.371(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.500(7) . ?
C51 H51 0.9300 . ?
C60 H60 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.493(7) . ?
C13 C20 1.413(7) . ?
C9 H9 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C57 H57 0.9300 . ?
C57 C56 1.377(6) . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.373(6) . ?
C15 C17 1.379(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.388(7) . ?
C48 C49 1.506(7) . ?
C56 H56 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.429(7) . ?
C29 H29 0.9300 . ?
C32 C34 1.363(8) . ?
C38 C37 1.423(8) . ?
O17 Cl1 1.360(5) . ?
O18 Cl1 1.365(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
Cl1 O16 1.522(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C18 1.367(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C34 H34 0.9300 . ?
C34 C35 1.401(11) . ?
C18 C17 1.397(10) . ?
C18 C19 1.547(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C17 H17 0.9300 . ?
C37 H37 0.9300 . ?
C37 C35 1.363(10) . ?
C35 C36 1.521(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 89.37(12) . . ?
O2 Co1 N3 88.96(13) . . ?
O2 Co1 N4 88.61(13) . . ?
O1 Co1 N3 89.65(13) . . ?
O1 Co1 N4 89.01(13) . . ?
N3 Co1 N4 177.24(15) . . ?
N1 Co1 O2 178.44(14) . . ?
N1 Co1 O1 92.07(14) . . ?
N1 Co1 N3 90.43(14) . . ?
N1 Co1 N4 92.03(14) . . ?
N2 Co1 O2 94.06(15) . . ?
N2 Co1 O1 176.38(15) . . ?
N2 Co1 N3 91.54(14) . . ?
N2 Co1 N1 84.51(16) . . ?
N2 Co1 N4 89.95(14) . . ?
O2' Co1' N3' 88.37(13) . . ?
O2' Co1' N4' 88.83(12) . . ?
O1' Co1' O2' 88.19(12) . . ?
O1' Co1' N3' 89.72(13) . . ?
O1' Co1' N4' 88.22(13) . . ?
N2' Co1' O2' 94.34(14) . . ?
N2' Co1' O1' 177.16(14) . . ?
N2' Co1' N3' 91.63(14) . . ?
N2' Co1' N4' 90.55(14) . . ?
N4' Co1' N3' 176.57(14) . . ?
N1' Co1' O2' 178.82(15) . . ?
N1' Co1' O1' 92.90(15) . . ?
N1' Co1' N2' 84.58(16) . . ?
N1' Co1' N3' 91.17(14) . . ?
N1' Co1' N4' 91.66(14) . . ?
C44 O2' Co1' 123.9(2) . . ?
C14 O2 Co1 124.3(3) . . ?
C1 O1 Co1 120.0(3) . . ?
C45 O4' C46 117.6(4) . . ?
C31 O1' Co1' 122.4(3) . . ?
C2 O3 C3 118.7(4) . . ?
C42 N2' Co1' 125.5(3) . . ?
C42 N2' C41 119.5(4) . . ?
C41 N2' Co1' 114.9(3) . . ?
C55 N3' Co1' 121.3(3) . . ?
C55 N3' C51 116.3(3) . . ?
C51 N3' Co1' 122.4(3) . . ?
H7A O7 H7B 104.5 . . ?
C21 N3 Co1 121.9(3) . . ?
C21 N3 C25 116.7(3) . . ?
C25 N3 Co1 121.4(3) . . ?
C60 N4' Co1' 118.0(3) . . ?
C56 N4' Co1' 124.9(3) . . ?
C56 N4' C60 117.1(3) . . ?
C10 N1 Co1 112.9(3) . . ?
C9 N1 Co1 125.2(3) . . ?
C9 N1 C10 121.8(4) . . ?
C15 O4 C16 119.7(5) . . ?
C58 O6' H6' 109.5 . . ?
C53 O5' H5' 117.4(4) . . ?
C28 O6 H6 109.5 . . ?
C26 N4 Co1 118.2(3) . . ?
C30 N4 Co1 124.5(3) . . ?
C30 N4 C26 117.3(4) . . ?
C40 N1' Co1' 112.7(3) . . ?
C39 N1' Co1' 125.9(3) . . ?
C39 N1' C40 121.4(4) . . ?
C12 N2 Co1 125.3(3) . . ?
C12 N2 C11 120.1(4) . . ?
C11 N2 Co1 114.0(3) . . ?
C32 O3' C33 117.6(5) . . ?
C23 O5 H5 113.9(4) . . ?
O2' C44 C45 117.9(3) . . ?
O2' C44 C43 124.7(4) . . ?
C43 C44 C45 117.3(4) . . ?
O4' C45 C44 114.5(4) . . ?
O4' C45 C47 125.1(4) . . ?
C47 C45 C44 120.4(4) . . ?
O3 C2 C1 114.4(4) . . ?
O3 C2 C4 125.1(4) . . ?
C4 C2 C1 120.5(4) . . ?
N2' C42 H42 117.0 . . ?
N2' C42 C43 126.0(4) . . ?
C43 C42 H42 117.0 . . ?
O1 C1 C2 118.1(4) . . ?
O1 C1 C8 124.1(4) . . ?
C8 C1 C2 117.8(4) . . ?
C1 C8 C7 119.6(4) . . ?
C1 C8 C9 121.9(4) . . ?
C7 C8 C9 118.4(4) . . ?
N3 C21 H21 118.2 . . ?
N3 C21 C22 123.6(4) . . ?
C22 C21 H21 118.2 . . ?
C44 C43 C42 121.9(4) . . ?
C50 C43 C44 119.5(4) . . ?
C50 C43 C42 118.6(4) . . ?
C43 C50 H50 118.8 . . ?
C48 C50 C43 122.4(5) . . ?
C48 C50 H50 118.8 . . ?
N4 C26 H26 118.5 . . ?
N4 C26 C27 123.0(4) . . ?
C27 C26 H26 118.5 . . ?
C55 C54 H54 119.6 . . ?
C55 C54 C53 120.9(4) . . ?
C53 C54 H54 119.6 . . ?
N3 C25 H25 118.3 . . ?
N3 C25 C24 123.4(4) . . ?
C24 C25 H25 118.3 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
O2 C14 C13 124.7(4) . . ?
O2 C14 C15 118.0(4) . . ?
C13 C14 C15 117.3(4) . . ?
N2 C12 H12 117.7 . . ?
N2 C12 C13 124.6(4) . . ?
C13 C12 H12 117.7 . . ?
O6' C58 C59 123.1(4) . . ?
O6' C58 C57 119.5(4) . . ?
C57 C58 C59 117.4(4) . . ?
C8 C7 H7 119.1 . . ?
C5 C7 C8 121.7(5) . . ?
C5 C7 H7 119.1 . . ?
O1' C31 C32 118.1(4) . . ?
O1' C31 C38 125.0(4) . . ?
C38 C31 C32 116.9(4) . . ?
O6 C28 C27 123.0(4) . . ?
O6 C28 C29 120.1(4) . . ?
C29 C28 C27 116.9(4) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(4) . . ?
C60 C59 H59 120.1 . . ?
N3' C55 C54 123.5(4) . . ?
N3' C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 119.9(4) . . ?
C23 C24 H24 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.7 . . ?
C7 C5 C4 118.1(4) . . ?
C7 C5 C6 120.9(5) . . ?
C4 C5 C6 121.0(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(4) . . ?
N1' C40 H40A 110.0 . . ?
N1' C40 H40B 110.0 . . ?
N1' C40 C41 108.3(3) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
O5' C53 C54 120.0(5) . . ?
O5' C53 C52 124.7(4) . . ?
C54 C53 C52 115.3(4) . . ?
N3' C51 C52 123.3(4) . . ?
N3' C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
N4' C60 C59 122.8(4) . . ?
N4' C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
N1 C10 H10A 110.2 . . ?
N1 C10 H10B 110.2 . . ?
N1 C10 C11 107.5(4) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C14 C13 C12 122.9(4) . . ?
C14 C13 C20 120.3(5) . . ?
C20 C13 C12 116.7(5) . . ?
N1 C9 C8 123.7(4) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N2' C41 C40 108.5(4) . . ?
N2' C41 H41A 110.0 . . ?
N2' C41 H41B 110.0 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C58 C57 H57 120.3 . . ?
C56 C57 C58 119.4(4) . . ?
C56 C57 H57 120.3 . . ?
C2 C4 C5 122.2(4) . . ?
C2 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
O5 C23 C24 123.6(4) . . ?
O5 C23 C22 120.6(4) . . ?
C22 C23 C24 115.9(4) . . ?
N4 C30 H30 118.3 . . ?
N4 C30 C29 123.5(4) . . ?
C29 C30 H30 118.3 . . ?
O4 C15 C14 114.2(4) . . ?
O4 C15 C17 124.0(5) . . ?
C17 C15 C14 121.8(5) . . ?
C45 C47 H47 118.9 . . ?
C45 C47 C48 122.2(4) . . ?
C48 C47 H47 118.9 . . ?
C50 C48 C47 118.0(4) . . ?
C50 C48 C49 121.6(5) . . ?
C47 C48 C49 120.4(5) . . ?
N4' C56 C57 123.6(4) . . ?
N4' C56 H56 118.2 . . ?
C57 C56 H56 118.2 . . ?
N1' C39 H39 118.0 . . ?
N1' C39 C38 124.0(4) . . ?
C38 C39 H39 118.0 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
O3' C32 C31 113.7(4) . . ?
O3' C32 C34 124.5(5) . . ?
C34 C32 C31 121.8(5) . . ?
C31 C38 C39 121.7(5) . . ?
C31 C38 C37 119.8(5) . . ?
C37 C38 C39 118.2(5) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O4' C46 H46A 109.5 . . ?
O4' C46 H46B 109.5 . . ?
O4' C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 Cl1 O16 107.4(5) . . ?
O17 Cl1 O15 112.5(4) . . ?
O17 Cl1 O18 117.2(5) . . ?
O17 Cl1 O16 103.2(5) . . ?
O18 Cl1 O15 109.0(3) . . ?
O18 Cl1 O16 106.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C20 H20 119.5 . . ?
C18 C20 C13 121.1(6) . . ?
C18 C20 H20 119.5 . . ?
N2 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C10 C11 N2 110.4(4) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C32 C34 H34 119.1 . . ?
C32 C34 C35 121.8(6) . . ?
C35 C34 H34 119.1 . . ?
C20 C18 C17 119.0(5) . . ?
C20 C18 C19 122.0(7) . . ?
C17 C18 C19 118.9(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C15 C17 C18 120.4(6) . . ?
C15 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C38 C37 H37 119.0 . . ?
C35 C37 C38 122.0(6) . . ?
C35 C37 H37 119.0 . . ?
C34 C35 C36 120.4(8) . . ?
C37 C35 C34 117.4(6) . . ?
C37 C35 C36 122.2(8) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3' C33 H33A 109.5 . . ?
O3' C33 H33B 109.5 . . ?
O3' C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H14A O14 H14B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.85 2.08 2.805(5) 143.4 .
O7 H7B O1 0.85 2.10 2.825(4) 143.0 .
O6' H6' O14 0.82 1.80 2.594(5) 161.0 2_556
O6 H6 O7 0.82 1.78 2.590(5) 171.8 3_667
O5 H5 O5 1.221(4) 1.221(4) 2.441(7) 180.000(1) 3_657
O5' H5' O5' 1.226(4) 1.226(4) 2.453(8) 180.0(3) 3_557
O14 H14A O1' 0.85 2.24 2.795(4) 123.3 4_565
O14 H14B O2' 0.85 2.00 2.810(4) 157.7 4_565

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 O2 C14 C13 -11.6(6) . . . . ?
Co1 O2 C14 C15 170.4(3) . . . . ?
Co1 O1 C1 C2 -150.9(3) . . . . ?
Co1 O1 C1 C8 29.7(5) . . . . ?
Co1 N3 C21 C22 177.5(3) . . . . ?
Co1 N3 C25 C24 -178.9(4) . . . . ?
Co1 N1 C10 C11 -35.9(5) . . . . ?
Co1 N1 C9 C8 -6.4(6) . . . . ?
Co1 N4 C26 C27 177.8(4) . . . . ?
Co1 N4 C30 C29 -176.9(4) . . . . ?
Co1 N2 C12 C13 10.8(7) . . . . ?
Co1 N2 C11 C10 -7.3(6) . . . . ?
Co1' O2' C44 C45 160.4(3) . . . . ?
Co1' O2' C44 C43 -21.9(5) . . . . ?
Co1' O1' C31 C32 -162.3(3) . . . . ?
Co1' O1' C31 C38 19.0(6) . . . . ?
Co1' N2' C42 C43 0.1(6) . . . . ?
Co1' N2' C41 C40 -12.7(5) . . . . ?
Co1' N3' C55 C54 179.1(3) . . . . ?
Co1' N3' C51 C52 -178.5(3) . . . . ?
Co1' N4' C60 C59 -179.5(4) . . . . ?
Co1' N4' C56 C57 179.0(4) . . . . ?
Co1' N1' C40 C41 -36.7(5) . . . . ?
Co1' N1' C39 C38 -6.9(7) . . . . ?
O2' Co1' N2' C42 -10.4(3) . . . . ?
O2' Co1' N2' C41 173.6(3) . . . . ?
O2' C44 C45 O4' -3.7(5) . . . . ?
O2' C44 C45 C47 175.3(4) . . . . ?
O2' C44 C43 C42 6.9(6) . . . . ?
O2' C44 C43 C50 -174.2(4) . . . . ?
O2 Co1 N2 C12 -20.0(4) . . . . ?
O2 Co1 N2 C11 169.1(3) . . . . ?
O2 C14 C13 C12 -4.8(7) . . . . ?
O2 C14 C13 C20 178.6(5) . . . . ?
O2 C14 C15 O4 0.5(6) . . . . ?
O2 C14 C15 C17 -178.3(5) . . . . ?
O1 Co1 O2 C14 -158.6(3) . . . . ?
O1 Co1 N1 C10 -154.6(3) . . . . ?
O1 Co1 N1 C9 27.8(4) . . . . ?
O1 C1 C8 C7 -178.9(4) . . . . ?
O1 C1 C8 C9 1.9(6) . . . . ?
O4' C45 C47 C48 179.3(4) . . . . ?
O1' Co1' N1' C40 -157.1(3) . . . . ?
O1' Co1' N1' C39 23.8(4) . . . . ?
O1' C31 C32 O3' -2.0(7) . . . . ?
O1' C31 C32 C34 179.2(5) . . . . ?
O1' C31 C38 C39 6.7(7) . . . . ?
O1' C31 C38 C37 -179.1(5) . . . . ?
O3 C2 C1 O1 -1.0(5) . . . . ?
O3 C2 C1 C8 178.4(3) . . . . ?
O3 C2 C4 C5 -179.8(4) . . . . ?
N2' Co1' N1' C40 24.2(3) . . . . ?
N2' Co1' N1' C39 -154.9(4) . . . . ?
N2' C42 C43 C44 5.0(6) . . . . ?
N2' C42 C43 C50 -173.9(4) . . . . ?
N3' Co1' N2' C42 -98.9(3) . . . . ?
N3' Co1' N2' C41 85.1(3) . . . . ?
N3' Co1' N1' C40 -67.3(3) . . . . ?
N3' Co1' N1' C39 113.6(4) . . . . ?
N3 Co1 O2 C14 111.7(3) . . . . ?
N3 Co1 N1 C10 -65.0(3) . . . . ?
N3 Co1 N1 C9 117.4(4) . . . . ?
N3 Co1 N2 C12 -109.1(4) . . . . ?
N3 Co1 N2 C11 80.0(4) . . . . ?
N3 C21 C22 C23 1.2(7) . . . . ?
N3 C25 C24 C23 1.5(8) . . . . ?
N4' Co1' N2' C42 78.5(3) . . . . ?
N4' Co1' N2' C41 -97.6(3) . . . . ?
N4' Co1' N1' C40 114.6(3) . . . . ?
N4' Co1' N1' C39 -64.5(4) . . . . ?
N1 Co1 N2 C12 160.7(4) . . . . ?
N1 Co1 N2 C11 -10.2(3) . . . . ?
N1 C10 C11 N2 26.6(6) . . . . ?
O4 C15 C17 C18 -179.3(6) . . . . ?
O6' C58 C59 C60 179.3(5) . . . . ?
O6' C58 C57 C56 -179.7(5) . . . . ?
O6 C28 C29 C30 178.3(5) . . . . ?
N4 Co1 O2 C14 -69.6(3) . . . . ?
N4 Co1 N1 C10 116.3(3) . . . . ?
N4 Co1 N1 C9 -61.3(4) . . . . ?
N4 Co1 N2 C12 68.6(4) . . . . ?
N4 Co1 N2 C11 -102.3(4) . . . . ?
N4 C26 C27 C28 -1.3(8) . . . . ?
N4 C30 C29 C28 -0.1(9) . . . . ?
N1' Co1' N2' C42 170.1(4) . . . . ?
N1' Co1' N2' C41 -6.0(3) . . . . ?
N1' C40 C41 N2' 30.4(5) . . . . ?
N1' C39 C38 C31 -13.7(8) . . . . ?
N1' C39 C38 C37 172.1(5) . . . . ?
N2 Co1 O2 C14 20.2(3) . . . . ?
N2 Co1 N1 C10 26.5(3) . . . . ?
N2 Co1 N1 C9 -151.1(4) . . . . ?
N2 C12 C13 C14 5.4(8) . . . . ?
N2 C12 C13 C20 -177.9(5) . . . . ?
O3' C32 C34 C35 179.5(7) . . . . ?
C44 C45 C47 C48 0.3(7) . . . . ?
C44 C43 C50 C48 -2.3(7) . . . . ?
C45 C44 C43 C42 -175.3(4) . . . . ?
C45 C44 C43 C50 3.5(6) . . . . ?
C45 C47 C48 C50 1.0(7) . . . . ?
C45 C47 C48 C49 -178.9(5) . . . . ?
C2 C1 C8 C7 1.8(6) . . . . ?
C2 C1 C8 C9 -177.5(4) . . . . ?
C42 N2' C41 C40 171.0(4) . . . . ?
C42 C43 C50 C48 176.6(4) . . . . ?
C1 C2 C4 C5 1.3(7) . . . . ?
C1 C8 C7 C5 0.3(7) . . . . ?
C1 C8 C9 N1 -15.3(7) . . . . ?
C8 C7 C5 C4 -1.7(7) . . . . ?
C8 C7 C5 C6 178.0(5) . . . . ?
C21 N3 C25 C24 -0.2(7) . . . . ?
C21 C22 C23 O5 -178.7(5) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C43 C44 C45 O4' 178.4(3) . . . . ?
C43 C44 C45 C47 -2.6(5) . . . . ?
C43 C50 C48 C47 0.0(7) . . . . ?
C43 C50 C48 C49 179.9(5) . . . . ?
C26 N4 C30 C29 1.3(8) . . . . ?
C26 C27 C28 O6 -177.7(5) . . . . ?
C26 C27 C28 C29 2.3(8) . . . . ?
C25 N3 C21 C22 -1.2(7) . . . . ?
C25 C24 C23 O5 177.3(5) . . . . ?
C25 C24 C23 C22 -1.4(7) . . . . ?
C27 C28 C29 C30 -1.6(8) . . . . ?
C14 C13 C20 C18 0.3(9) . . . . ?
C14 C15 C17 C18 -0.7(9) . . . . ?
C12 N2 C11 C10 -178.8(4) . . . . ?
C12 C13 C20 C18 -176.5(6) . . . . ?
C58 C59 C60 N4' 0.3(8) . . . . ?
C58 C57 C56 N4' 0.5(7) . . . . ?
C7 C8 C9 N1 165.5(4) . . . . ?
C7 C5 C4 C2 0.9(7) . . . . ?
C31 C32 C34 C35 -1.8(11) . . . . ?
C31 C38 C37 C35 1.5(10) . . . . ?
C59 C58 C57 C56 -0.7(7) . . . . ?
C55 N3' C51 C52 -0.1(6) . . . . ?
C55 C54 C53 O5' 178.1(4) . . . . ?
C55 C54 C53 C52 -1.4(7) . . . . ?
C40 N1' C39 C38 174.0(4) . . . . ?
C53 C54 C55 N3' 0.2(7) . . . . ?
C53 C52 C51 N3' -1.2(7) . . . . ?
C51 N3' C55 C54 0.6(6) . . . . ?
C51 C52 C53 O5' -177.6(5) . . . . ?
C51 C52 C53 C54 1.9(7) . . . . ?
C60 N4' C56 C57 0.1(7) . . . . ?
C10 N1 C9 C8 176.2(4) . . . . ?
C13 C14 C15 O4 -177.7(4) . . . . ?
C13 C14 C15 C17 3.6(7) . . . . ?
C13 C20 C18 C17 2.7(11) . . . . ?
C13 C20 C18 C19 -177.5(8) . . . . ?
C9 N1 C10 C11 141.8(5) . . . . ?
C9 C8 C7 C5 179.7(4) . . . . ?
C41 N2' C42 C43 176.0(4) . . . . ?
C57 C58 C59 C60 0.2(7) . . . . ?
C4 C2 C1 O1 178.0(4) . . . . ?
C4 C2 C1 C8 -2.6(6) . . . . ?
C30 N4 C26 C27 -0.5(7) . . . . ?
C15 C14 C13 C12 173.2(4) . . . . ?
C15 C14 C13 C20 -3.4(7) . . . . ?
C56 N4' C60 C59 -0.5(7) . . . . ?
C39 N1' C40 C41 142.5(4) . . . . ?
C39 C38 C37 C35 175.8(6) . . . . ?
C32 C31 C38 C39 -172.0(5) . . . . ?
C32 C31 C38 C37 2.2(7) . . . . ?
C32 C34 C35 C37 5.4(12) . . . . ?
C32 C34 C35 C36 -175.5(8) . . . . ?
C38 C31 C32 O3' 176.8(4) . . . . ?
C38 C31 C32 C34 -2.0(8) . . . . ?
C38 C37 C35 C34 -5.2(12) . . . . ?
C38 C37 C35 C36 175.7(8) . . . . ?
C3 O3 C2 C1 177.5(4) . . . . ?
C3 O3 C2 C4 -1.5(7) . . . . ?
C46 O4' C45 C44 179.4(4) . . . . ?
C46 O4' C45 C47 0.4(6) . . . . ?
C6 C5 C4 C2 -178.8(5) . . . . ?
C20 C18 C17 C15 -2.6(11) . . . . ?
C11 N2 C12 C13 -178.8(5) . . . . ?
C16 O4 C15 C14 -179.5(6) . . . . ?
C16 O4 C15 C17 -0.8(9) . . . . ?
C33 O3' C32 C31 -177.3(7) . . . . ?
C33 O3' C32 C34 1.4(10) . . . . ?
C19 C18 C17 C15 177.7(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.221 0.697 0.696 6.2 2.6 ?
2 0.221 0.803 0.196 6.2 2.6 ?
3 0.215 0.574 0.725 0.0 0.0 ?
4 0.215 0.741 0.863 0.0 0.0 ?
5 0.215 0.759 0.362 0.0 0.0 ?
6 0.215 0.926 0.225 0.0 0.0 ?
7 0.222 0.528 0.700 0.0 0.0 ?
8 0.226 0.546 0.713 0.0 0.0 ?
9 0.226 0.954 0.212 0.0 0.0 ?
10 0.222 0.972 0.200 0.0 0.0 ?
11 0.240 0.750 0.027 0.0 -0.0 ?
12 0.240 0.750 0.527 0.0 0.0 ?
13 0.241 0.537 0.700 0.0 0.0 ?
14 0.241 0.963 0.200 0.0 0.0 ?
15 0.252 0.528 0.688 0.0 0.0 ?
16 0.252 0.972 0.188 0.0 0.0 ?
17 0.779 0.197 0.804 6.2 2.6 ?
18 0.779 0.303 0.304 6.2 2.6 ?
19 0.748 0.028 0.812 0.0 0.0 ?
20 0.748 0.472 0.312 0.0 0.0 ?
21 0.759 0.037 0.800 0.0 0.0 ?
22 0.760 0.250 -0.027 0.0 0.0 ?
23 0.760 0.250 0.473 0.0 -0.0 ?
24 0.759 0.463 0.300 0.0 0.0 ?
25 0.774 0.046 0.787 0.0 0.0 ?
26 0.774 0.454 0.287 0.0 0.0 ?
27 0.778 0.028 0.800 0.0 0.0 ?
28 0.778 0.472 0.300 0.0 0.0 ?
29 0.785 0.074 0.775 0.0 0.0 ?
30 0.785 0.241 0.637 0.0 0.0 ?
31 0.785 0.259 0.138 0.0 0.0 ?
32 0.785 0.426 0.275 0.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
