# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2224092'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H23 Co N3 O4), O'
_chemical_formula_sum            'C46 H46 Co2 N6 O9'
_chemical_formula_weight         944.75

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   30.46(3)
_cell_length_b                   10.531(7)
_cell_length_c                   15.734(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.17(4)
_cell_angle_gamma                90
_cell_volume                     4529(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3334
_cell_measurement_theta_min      2.885
_cell_measurement_theta_max      24.127
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11704
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         24.127
_diffrn_reflns_theta_full        24.127
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measured_fraction_theta_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.94
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.94
_diffrn_reflns_point_group_measured_fraction_full 0.97
_reflns_number_total             3334
_reflns_number_gt                2045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 2020.3.0'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3334
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2331
_refine_ls_wR_factor_gt          0.1871
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13717(3) 0.39220(8) 0.49285(6) 0.0400(4) Uani 1 1 d . . . . .
N3 N 0.1240(2) 0.5675(5) 0.4037(4) 0.0435(14) Uani 1 1 d . . . . .
N1 N 0.1763(2) 0.2167(5) 0.5497(3) 0.0412(14) Uani 1 1 d . . . . .
O3 O 0.0879(2) 0.4171(5) 0.5588(4) 0.0624(15) Uani 1 1 d . . . . .
N2 N 0.1551(2) 0.3341(5) 0.3882(3) 0.0386(13) Uani 1 1 d . . . . .
O4 O 0.06485(19) 0.3165(5) 0.4258(4) 0.0612(14) Uani 1 1 d . . . . .
C6 C 0.1901(2) 0.1561(6) 0.4886(4) 0.0396(16) Uani 1 1 d . . . . .
C11 C 0.1441(3) 0.4066(6) 0.3121(4) 0.0432(17) Uani 1 1 d . . . . .
C10 C 0.1613(3) 0.3780(6) 0.2461(5) 0.0479(18) Uani 1 1 d . . . . .
H10 H 0.154321 0.430893 0.194394 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1820(2) 0.2299(6) 0.4018(4) 0.0385(15) Uani 1 1 d . . . . .
C2 C 0.1854(3) 0.1587(6) 0.6329(5) 0.0442(16) Uani 1 1 d . . . . .
C8 C 0.2000(3) 0.1950(6) 0.3367(5) 0.0467(17) Uani 1 1 d . . . . .
H8 H 0.219079 0.122624 0.346413 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2111(2) 0.0371(6) 0.5070(4) 0.0438(16) Uani 1 1 d . . . . .
H5 H 0.219245 -0.003506 0.463418 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2068(3) 0.0408(7) 0.6560(5) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.212575 0.003275 0.713460 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2198(3) -0.0212(7) 0.5932(5) 0.0500(18) Uani 1 1 d . . . . .
H4 H 0.234140 -0.101121 0.607811 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1136(3) 0.5220(6) 0.3068(4) 0.0440(17) Uani 1 1 d . . . . .
H12A H 0.120827 0.589157 0.272645 0.053 Uiso 1 1 calc R U . . .
H12B H 0.079213 0.500872 0.272344 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1888(3) 0.2700(7) 0.2585(5) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.199827 0.247754 0.214043 0.068 Uiso 1 1 calc R U . . .
C22 C 0.0544(3) 0.3564(7) 0.4911(6) 0.060(2) Uani 1 1 d . . . . .
C23 C 0.0059(3) 0.3259(10) 0.4892(8) 0.097(3) Uani 1 1 d . . . . .
H23A H -0.013793 0.279929 0.432322 0.145 Uiso 1 1 calc R U . . .
H23B H 0.010915 0.274925 0.543273 0.145 Uiso 1 1 calc R U . . .
H23C H -0.010344 0.403281 0.490725 0.145 Uiso 1 1 calc R U . . .
O1 O 0.19069(18) 0.5000(4) 0.5831(3) 0.0470(12) Uani 1 1 d . . . . .
O2 O 0.23671(18) 0.6725(4) 0.5995(3) 0.0487(12) Uani 1 1 d . . . . .
C14 C 0.2016(3) 0.6043(6) 0.5516(5) 0.0403(16) Uani 1 1 d . . . . .
C13 C 0.1715(3) 0.6349(6) 0.4486(5) 0.0462(17) Uani 1 1 d . . . . .
H13A H 0.165354 0.725585 0.442271 0.055 Uiso 1 1 calc R U . . .
H13B H 0.190380 0.613888 0.414457 0.055 Uiso 1 1 calc R U . . .
C15 C 0.0823(3) 0.6410(7) 0.4058(5) 0.0511(18) Uani 1 1 d . . . . .
H15A H 0.086903 0.645049 0.470801 0.061 Uiso 1 1 calc R U . . .
H15B H 0.052250 0.594720 0.369593 0.061 Uiso 1 1 calc R U . . .
O1W O 0.000000 0.4108(8) 0.250000 0.091(3) Uani 1 2 d S T P . .
C1 C 0.1705(3) 0.2314(7) 0.6986(4) 0.057(2) Uani 1 1 d . . . . .
H1A H 0.178410 0.182616 0.755014 0.085 Uiso 1 1 calc R U . . .
H1B H 0.187584 0.310916 0.714892 0.085 Uiso 1 1 calc R U . . .
H1C H 0.135859 0.246799 0.667523 0.085 Uiso 1 1 calc R U . . .
C16 C 0.0764(3) 0.7754(7) 0.3671(6) 0.065(2) Uani 1 1 d . . . . .
C17 C 0.0867(3) 0.8803(7) 0.4297(9) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.097136 0.866305 0.494041 0.101 Uiso 1 1 calc R U . . .
C18 C 0.0814(4) 1.0016(9) 0.3959(13) 0.135(6) Uani 1 1 d . . . . .
H18 H 0.089178 1.070325 0.437114 0.162 Uiso 1 1 calc R U . . .
C21 C 0.0580(4) 0.7990(10) 0.2692(8) 0.091(3) Uani 1 1 d . . . . .
H21 H 0.048212 0.730350 0.227840 0.109 Uiso 1 1 calc R U . . .
C19 C 0.0639(5) 1.0209(12) 0.2982(14) 0.131(6) Uani 1 1 d . . . . .
H19 H 0.058725 1.103866 0.275646 0.158 Uiso 1 1 calc R U . . .
C20 C 0.0538(5) 0.9205(13) 0.2319(11) 0.123(5) Uani 1 1 d . . . . .
H20 H 0.045010 0.935052 0.168101 0.147 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.980(5) . ?
Co1 N2 2.043(5) . ?
Co1 O4 2.133(6) . ?
Co1 N1 2.167(5) . ?
Co1 O3 2.185(5) . ?
Co1 N3 2.245(5) . ?
N3 C13 1.481(9) . ?
N3 C12 1.493(7) . ?
N3 C15 1.500(8) . ?
N1 C2 1.358(8) . ?
N1 C6 1.364(7) . ?
O3 C22 1.275(10) . ?
N2 C7 1.329(8) . ?
N2 C11 1.332(8) . ?
O4 C22 1.273(9) . ?
C6 C5 1.379(9) . ?
C6 C7 1.494(8) . ?
C11 C10 1.386(9) . ?
C11 C12 1.509(9) . ?
C10 C9 1.375(10) . ?
C10 H10 0.9300 . ?
C7 C8 1.408(8) . ?
C2 C3 1.374(9) . ?
C2 C1 1.509(9) . ?
C8 C9 1.371(9) . ?
C8 H8 0.9300 . ?
C5 C4 1.403(8) . ?
C5 H5 0.9300 . ?
C3 C4 1.379(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9 0.9300 . ?
C22 C23 1.498(12) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O1 C14 1.306(8) . ?
O2 C14 1.232(8) . ?
C14 C13 1.504(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.520(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C16 C21 1.409(12) . ?
C16 C17 1.419(11) . ?
C17 C18 1.365(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(19) . ?
C18 H18 0.9300 . ?
C21 C20 1.390(14) . ?
C21 H21 0.9300 . ?
C19 C20 1.420(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N2 108.8(2) . . ?
O1 Co1 O4 155.87(19) . . ?
N2 Co1 O4 94.3(2) . . ?
O1 Co1 N1 93.7(2) . . ?
N2 Co1 N1 77.48(19) . . ?
O4 Co1 N1 98.4(2) . . ?
O1 Co1 O3 96.4(2) . . ?
N2 Co1 O3 154.5(2) . . ?
O4 Co1 O3 60.2(2) . . ?
N1 Co1 O3 105.9(2) . . ?
O1 Co1 N3 80.8(2) . . ?
N2 Co1 N3 77.30(19) . . ?
O4 Co1 N3 97.9(2) . . ?
N1 Co1 N3 150.82(19) . . ?
O3 Co1 N3 103.1(2) . . ?
C13 N3 C12 111.3(5) . . ?
C13 N3 C15 113.6(5) . . ?
C12 N3 C15 112.9(6) . . ?
C13 N3 Co1 103.2(4) . . ?
C12 N3 Co1 105.9(4) . . ?
C15 N3 Co1 109.3(4) . . ?
C2 N1 C6 118.2(5) . . ?
C2 N1 Co1 128.5(4) . . ?
C6 N1 Co1 113.1(4) . . ?
C22 O3 Co1 90.4(4) . . ?
C7 N2 C11 120.7(5) . . ?
C7 N2 Co1 118.8(4) . . ?
C11 N2 Co1 120.2(4) . . ?
C22 O4 Co1 92.8(5) . . ?
N1 C6 C5 122.4(5) . . ?
N1 C6 C7 115.0(5) . . ?
C5 C6 C7 122.6(5) . . ?
N2 C11 C10 121.4(6) . . ?
N2 C11 C12 114.5(5) . . ?
C10 C11 C12 124.0(6) . . ?
C9 C10 C11 118.7(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N2 C7 C8 120.5(5) . . ?
N2 C7 C6 114.7(5) . . ?
C8 C7 C6 124.7(6) . . ?
N1 C2 C3 122.2(6) . . ?
N1 C2 C1 115.9(6) . . ?
C3 C2 C1 121.9(6) . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C6 C5 C4 118.2(6) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N3 C12 C11 110.7(5) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O3 C22 O4 116.6(7) . . ?
O3 C22 C23 122.8(8) . . ?
O4 C22 C23 120.5(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 O1 Co1 118.5(4) . . ?
O2 C14 O1 123.8(6) . . ?
O2 C14 C13 119.1(6) . . ?
O1 C14 C13 116.9(6) . . ?
N3 C13 C14 114.5(6) . . ?
N3 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N3 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N3 C15 C16 115.1(6) . . ?
N3 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N3 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C16 C17 118.7(9) . . ?
C21 C16 C15 121.5(8) . . ?
C17 C16 C15 119.7(8) . . ?
C18 C17 C16 120.4(12) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.0(12) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C21 C16 122.9(12) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
C20 C19 C18 123.5(11) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C21 C20 C19 115.1(13) . . ?
C21 C20 H20 122.4 . . ?
C19 C20 H20 122.4 . . ?

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
C2 N1 C6 C5 2.5(10) . . . . ?
Co1 N1 C6 C5 -173.5(5) . . . . ?
C2 N1 C6 C7 -175.9(6) . . . . ?
Co1 N1 C6 C7 8.2(7) . . . . ?
C7 N2 C11 C10 -1.7(10) . . . . ?
Co1 N2 C11 C10 171.6(5) . . . . ?
C7 N2 C11 C12 -179.7(6) . . . . ?
Co1 N2 C11 C12 -6.5(8) . . . . ?
N2 C11 C10 C9 2.2(11) . . . . ?
C12 C11 C10 C9 180.0(7) . . . . ?
C11 N2 C7 C8 0.9(10) . . . . ?
Co1 N2 C7 C8 -172.4(5) . . . . ?
C11 N2 C7 C6 -178.3(6) . . . . ?
Co1 N2 C7 C6 8.4(7) . . . . ?
N1 C6 C7 N2 -10.9(8) . . . . ?
C5 C6 C7 N2 170.7(6) . . . . ?
N1 C6 C7 C8 169.9(6) . . . . ?
C5 C6 C7 C8 -8.5(10) . . . . ?
C6 N1 C2 C3 -1.5(10) . . . . ?
Co1 N1 C2 C3 173.7(5) . . . . ?
C6 N1 C2 C1 178.7(6) . . . . ?
Co1 N1 C2 C1 -6.1(9) . . . . ?
N2 C7 C8 C9 -0.7(10) . . . . ?
C6 C7 C8 C9 178.4(6) . . . . ?
N1 C6 C5 C4 -2.0(10) . . . . ?
C7 C6 C5 C4 176.3(6) . . . . ?
N1 C2 C3 C4 0.2(11) . . . . ?
C1 C2 C3 C4 180.0(7) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C6 C5 C4 C3 0.6(10) . . . . ?
C13 N3 C12 C11 75.6(7) . . . . ?
C15 N3 C12 C11 -155.3(6) . . . . ?
Co1 N3 C12 C11 -35.9(6) . . . . ?
N2 C11 C12 N3 30.0(8) . . . . ?
C10 C11 C12 N3 -148.0(7) . . . . ?
C11 C10 C9 C8 -1.9(12) . . . . ?
C7 C8 C9 C10 1.2(11) . . . . ?
Co1 O3 C22 O4 -0.4(7) . . . . ?
Co1 O3 C22 C23 176.4(8) . . . . ?
Co1 O4 C22 O3 0.4(7) . . . . ?
Co1 O4 C22 C23 -176.4(7) . . . . ?
Co1 O1 C14 O2 -173.6(5) . . . . ?
Co1 O1 C14 C13 1.1(7) . . . . ?
C12 N3 C13 C14 -138.5(5) . . . . ?
C15 N3 C13 C14 92.8(7) . . . . ?
Co1 N3 C13 C14 -25.4(6) . . . . ?
O2 C14 C13 N3 -166.1(5) . . . . ?
O1 C14 C13 N3 18.9(8) . . . . ?
C13 N3 C15 C16 52.4(8) . . . . ?
C12 N3 C15 C16 -75.5(8) . . . . ?
Co1 N3 C15 C16 167.0(5) . . . . ?
N3 C15 C16 C21 73.3(10) . . . . ?
N3 C15 C16 C17 -110.6(8) . . . . ?
C21 C16 C17 C18 -3.5(13) . . . . ?
C15 C16 C17 C18 -179.8(8) . . . . ?
C16 C17 C18 C19 2.2(17) . . . . ?
C17 C16 C21 C20 6.3(14) . . . . ?
C15 C16 C21 C20 -177.6(9) . . . . ?
C17 C18 C19 C20 -4(2) . . . . ?
C16 C21 C20 C19 -7.1(16) . . . . ?
C18 C19 C20 C21 5.8(19) . . . . ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.105

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2224093'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 Co N4 O2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C28 H29 Cl2 Co F6 N4 O2 P'
_chemical_formula_weight         728.35

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4596(6)
_cell_length_b                   12.6026(7)
_cell_length_c                   13.7868(9)
_cell_angle_alpha                103.291(2)
_cell_angle_beta                 95.981(2)
_cell_angle_gamma                113.429(2)
_cell_volume                     1583.44(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6953
_cell_measurement_theta_min      2.175
_cell_measurement_theta_max      27.120

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76149
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         27.120
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6953
_reflns_number_gt                6036
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 2020.3.0'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+1.3486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6953
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1885
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25769(4) 0.19311(3) 0.75449(3) 0.04228(16) Uani 1 1 d . . . . .
N2 N 0.0409(3) 0.0951(2) 0.72070(18) 0.0433(5) Uani 1 1 d . . . . .
N1 N 0.1897(3) 0.2381(2) 0.62132(19) 0.0443(5) Uani 1 1 d . . . . .
N3 N 0.2234(3) 0.1016(2) 0.87923(18) 0.0456(5) Uani 1 1 d . . . . .
N4 N 0.2873(3) 0.3356(2) 0.8808(2) 0.0516(6) Uani 1 1 d . . . . .
C7 C -0.0331(3) 0.0845(3) 0.6304(2) 0.0436(6) Uani 1 1 d . . . . .
C8 C -0.1747(3) 0.0009(3) 0.5950(3) 0.0545(7) Uani 1 1 d . . . . .
H8 H -0.225935 -0.006683 0.532494 0.065 Uiso 1 1 calc R U . . .
C11 C -0.0213(3) 0.0291(3) 0.7798(2) 0.0478(6) Uani 1 1 d . . . . .
C6 C 0.0495(3) 0.1690(3) 0.5765(2) 0.0444(6) Uani 1 1 d . . . . .
C19 C 0.2589(4) -0.0040(3) 0.8563(2) 0.0518(7) Uani 1 1 d . . . . .
H19A H 0.359508 0.025906 0.855124 0.062 Uiso 1 1 calc R U . . .
H19B H 0.205489 -0.056411 0.788207 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0715(4) 0.0631(3) 0.8838(2) 0.0498(7) Uani 1 1 d . . . . .
H12A H 0.061417 0.128514 0.930207 0.060 Uiso 1 1 calc R U . . .
H12B H 0.039758 -0.005854 0.910283 0.060 Uiso 1 1 calc R U . . .
C10 C -0.1625(4) -0.0572(3) 0.7478(3) 0.0595(8) Uani 1 1 d . . . . .
H10 H -0.205011 -0.104719 0.788379 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2714(4) 0.3171(3) 0.5767(3) 0.0530(7) Uani 1 1 d . . . . .
C18 C 0.2831(4) 0.4389(3) 0.8781(3) 0.0610(8) Uani 1 1 d . . . . .
H18 H 0.264780 0.450457 0.814751 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3197(4) 0.2002(3) 0.9714(2) 0.0567(8) Uani 1 1 d . . . . .
H13A H 0.416991 0.210852 0.972818 0.068 Uiso 1 1 calc R U . . .
H13B H 0.292983 0.178610 1.031931 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3351(4) 0.4047(4) 1.0623(3) 0.0671(10) Uani 1 1 d . . . . .
H15 H 0.353788 0.391632 1.124912 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3228(5) -0.0404(4) 1.0238(3) 0.0713(10) Uani 1 1 d . . . . .
H25 H 0.403103 0.033770 1.043239 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3117(3) 0.3175(3) 0.9724(2) 0.0532(7) Uani 1 1 d . . . . .
C20 C 0.2290(4) -0.0796(3) 0.9294(3) 0.0555(8) Uani 1 1 d . . . . .
C9 C -0.2382(4) -0.0706(4) 0.6540(3) 0.0618(9) Uani 1 1 d . . . . .
H9 H -0.332747 -0.128355 0.630636 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2116(5) 0.3300(4) 0.4875(3) 0.0672(10) Uani 1 1 d . . . . .
H3 H 0.268529 0.385701 0.457852 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3047(4) 0.5303(3) 0.9651(4) 0.0714(11) Uani 1 1 d . . . . .
H17 H 0.301877 0.601779 0.960486 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3303(5) 0.5127(4) 1.0582(3) 0.0745(12) Uani 1 1 d . . . . .
H16 H 0.344408 0.572067 1.118053 0.089 Uiso 1 1 calc R U . . .
C4 C 0.0707(5) 0.2618(4) 0.4436(3) 0.0700(10) Uani 1 1 d . . . . .
H4 H 0.031331 0.271344 0.384383 0.084 Uiso 1 1 calc R U . . .
C21 C 0.1103(5) -0.1903(4) 0.9019(3) 0.0702(10) Uani 1 1 d . . . . .
H21 H 0.046957 -0.216758 0.839480 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0143(4) 0.1780(3) 0.4871(3) 0.0580(8) Uani 1 1 d . . . . .
H5 H -0.110635 0.129604 0.457590 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1771(8) -0.2234(7) 1.0594(5) 0.104(2) Uani 1 1 d . . . . .
H23 H 0.160046 -0.271590 1.102950 0.124 Uiso 1 1 calc R U . . .
C24 C 0.2958(7) -0.1122(6) 1.0879(4) 0.0910(16) Uani 1 1 d . . . . .
H24 H 0.357839 -0.085783 1.150991 0.109 Uiso 1 1 calc R U . . .
C22 C 0.0850(7) -0.2623(5) 0.9671(5) 0.0936(16) Uani 1 1 d . . . . .
H22 H 0.005380 -0.336887 0.947826 0.112 Uiso 1 1 calc R U . . .
O2 O 0.4700(2) 0.2198(2) 0.76801(17) 0.0529(5) Uani 1 1 d . . . . .
O1 O 0.3098(2) 0.0666(2) 0.64549(17) 0.0529(5) Uani 1 1 d . . . . .
C26 C 0.4385(3) 0.1328(3) 0.6885(2) 0.0466(6) Uani 1 1 d . . . . .
C1 C 0.4263(4) 0.3898(4) 0.6251(4) 0.0701(10) Uani 1 1 d . . . . .
H1A H 0.471124 0.441860 0.585535 0.105 Uiso 1 1 calc R U . . .
H1B H 0.437143 0.437976 0.693107 0.105 Uiso 1 1 calc R U . . .
H1C H 0.470302 0.336360 0.627884 0.105 Uiso 1 1 calc R U . . .
P1 P 0.36370(16) 0.71360(11) 0.69292(16) 0.1035(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80935(19) 0.52075(19) 0.70480(16) 0.1203(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9497(2) 0.3706(2) 0.7334(2) 0.1376(7) Uani 1 1 d . . . . .
C27 C 0.5532(4) 0.1103(4) 0.6439(3) 0.0727(11) Uani 1 1 d . . . . .
H27A H 0.644972 0.168396 0.685673 0.109 Uiso 1 1 calc R U . . .
H27B H 0.541296 0.030061 0.641277 0.109 Uiso 1 1 calc R U . . .
H27C H 0.546777 0.118002 0.576087 0.109 Uiso 1 1 calc R U . . .
F1 F 0.2278(4) 0.7321(4) 0.6875(4) 0.1485(17) Uani 1 1 d . . . . .
F2 F 0.4568(5) 0.8517(4) 0.7415(5) 0.1614(19) Uani 1 1 d . . . . .
F3 F 0.5099(6) 0.7036(5) 0.7159(9) 0.243(4) Uani 1 1 d . . . . .
F4 F 0.2761(7) 0.5792(4) 0.6539(10) 0.313(6) Uani 1 1 d . . . . .
C1S C 0.9237(9) 0.4593(8) 0.6601(6) 0.132(3) Uani 1 1 d . . . . .
H1S1 H 0.882988 0.410071 0.589469 0.159 Uiso 1 1 calc R U . . .
H1S2 H 1.015054 0.524336 0.662983 0.159 Uiso 1 1 calc R U . . .
F5 F 0.3411(9) 0.6969(11) 0.7970(9) 0.315(6) Uani 1 1 d . . . . .
F6 F 0.3998(8) 0.7249(10) 0.5973(4) 0.313(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.043(2) . ?
Co1 N4 2.088(3) . ?
Co1 O2 2.091(2) . ?
Co1 N1 2.174(3) . ?
Co1 O1 2.204(2) . ?
Co1 N3 2.265(3) . ?
Co1 C26 2.483(3) . ?
N2 C11 1.330(4) . ?
N2 C7 1.344(4) . ?
N1 C2 1.347(4) . ?
N1 C6 1.355(4) . ?
N3 C12 1.478(4) . ?
N3 C13 1.478(4) . ?
N3 C19 1.494(4) . ?
N4 C18 1.330(5) . ?
N4 C14 1.350(4) . ?
C7 C8 1.383(4) . ?
C7 C6 1.484(4) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9300 . ?
C11 C10 1.387(5) . ?
C11 C12 1.510(4) . ?
C6 C5 1.389(4) . ?
C19 C20 1.514(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 C9 1.381(5) . ?
C10 H10 0.9300 . ?
C2 C3 1.394(5) . ?
C2 C1 1.491(5) . ?
C18 C17 1.385(5) . ?
C18 H18 0.9300 . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C14 1.379(5) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9300 . ?
C25 C24 1.377(7) . ?
C25 C20 1.398(6) . ?
C25 H25 0.9300 . ?
C20 C21 1.383(6) . ?
C9 H9 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C17 C16 1.369(7) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C23 C22 1.368(9) . ?
C23 C24 1.387(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
O2 C26 1.263(4) . ?
O1 C26 1.254(4) . ?
C26 C27 1.497(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
P1 F6 1.431(6) . ?
P1 F4 1.498(5) . ?
P1 F5 1.526(9) . ?
P1 F1 1.526(4) . ?
P1 F2 1.551(4) . ?
P1 F3 1.589(6) . ?
Cl1 C1S 1.756(7) . ?
Cl2 C1S 1.745(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?

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
N2 Co1 N4 101.46(10) . . ?
N2 Co1 O2 156.08(10) . . ?
N4 Co1 O2 98.30(10) . . ?
N2 Co1 N1 76.96(10) . . ?
N4 Co1 N1 105.89(11) . . ?
O2 Co1 N1 110.36(10) . . ?
N2 Co1 O1 98.46(9) . . ?
N4 Co1 O1 158.97(10) . . ?
O2 Co1 O1 60.77(8) . . ?
N1 Co1 O1 85.10(9) . . ?
N2 Co1 N3 77.83(10) . . ?
N4 Co1 N3 78.13(10) . . ?
O2 Co1 N3 93.30(9) . . ?
N1 Co1 N3 154.77(10) . . ?
O1 Co1 N3 99.69(9) . . ?
N2 Co1 C26 128.33(10) . . ?
N4 Co1 C26 128.86(11) . . ?
O2 Co1 C26 30.57(9) . . ?
N1 Co1 C26 96.99(10) . . ?
O1 Co1 C26 30.31(9) . . ?
N3 Co1 C26 99.42(9) . . ?
C11 N2 C7 121.0(3) . . ?
C11 N2 Co1 120.0(2) . . ?
C7 N2 Co1 118.3(2) . . ?
C2 N1 C6 118.9(3) . . ?
C2 N1 Co1 127.7(2) . . ?
C6 N1 Co1 113.09(19) . . ?
C12 N3 C13 111.9(2) . . ?
C12 N3 C19 111.4(3) . . ?
C13 N3 C19 113.2(3) . . ?
C12 N3 Co1 106.21(18) . . ?
C13 N3 Co1 102.8(2) . . ?
C19 N3 Co1 110.78(18) . . ?
C18 N4 C14 118.8(3) . . ?
C18 N4 Co1 126.1(3) . . ?
C14 N4 Co1 115.2(2) . . ?
N2 C7 C8 120.5(3) . . ?
N2 C7 C6 114.3(2) . . ?
C8 C7 C6 125.1(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N2 C11 C10 121.0(3) . . ?
N2 C11 C12 114.1(3) . . ?
C10 C11 C12 124.7(3) . . ?
N1 C6 C5 122.6(3) . . ?
N1 C6 C7 115.6(3) . . ?
C5 C6 C7 121.7(3) . . ?
N3 C19 C20 116.1(3) . . ?
N3 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
N3 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
N3 C12 C11 111.5(2) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N1 C2 C3 120.4(3) . . ?
N1 C2 C1 118.4(3) . . ?
C3 C2 C1 121.2(3) . . ?
N4 C18 C17 123.0(4) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N3 C13 C14 110.8(3) . . ?
N3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N4 C14 C15 121.5(3) . . ?
N4 C14 C13 116.7(3) . . ?
C15 C14 C13 121.8(3) . . ?
C21 C20 C25 119.2(4) . . ?
C21 C20 C19 120.1(3) . . ?
C25 C20 C19 120.7(4) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 O2 Co1 92.14(18) . . ?
C26 O1 Co1 87.23(18) . . ?
O1 C26 O2 119.4(3) . . ?
O1 C26 C27 119.9(3) . . ?
O2 C26 C27 120.7(3) . . ?
O1 C26 Co1 62.46(16) . . ?
O2 C26 Co1 57.30(15) . . ?
C27 C26 Co1 172.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F6 P1 F4 94.6(7) . . ?
F6 P1 F5 172.6(6) . . ?
F4 P1 F5 84.4(6) . . ?
F6 P1 F1 102.6(5) . . ?
F4 P1 F1 90.3(3) . . ?
F5 P1 F1 84.8(4) . . ?
F6 P1 F2 89.3(5) . . ?
F4 P1 F2 175.6(6) . . ?
F5 P1 F2 91.5(6) . . ?
F1 P1 F2 90.8(3) . . ?
F6 P1 F3 84.4(5) . . ?
F4 P1 F3 93.6(4) . . ?
F5 P1 F3 88.3(5) . . ?
F1 P1 F3 171.7(5) . . ?
F2 P1 F3 84.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl2 C1S Cl1 111.0(4) . . ?
Cl2 C1S H1S1 109.4 . . ?
Cl1 C1S H1S1 109.4 . . ?
Cl2 C1S H1S2 109.4 . . ?
Cl1 C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?

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
C11 N2 C7 C8 -2.6(4) . . . . ?
Co1 N2 C7 C8 167.3(2) . . . . ?
C11 N2 C7 C6 176.9(2) . . . . ?
Co1 N2 C7 C6 -13.3(3) . . . . ?
N2 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C7 N2 C11 C10 3.4(4) . . . . ?
Co1 N2 C11 C10 -166.4(2) . . . . ?
C7 N2 C11 C12 -172.8(3) . . . . ?
Co1 N2 C11 C12 17.5(3) . . . . ?
C2 N1 C6 C5 -1.4(5) . . . . ?
Co1 N1 C6 C5 -176.4(2) . . . . ?
C2 N1 C6 C7 -179.9(3) . . . . ?
Co1 N1 C6 C7 5.0(3) . . . . ?
N2 C7 C6 N1 4.8(4) . . . . ?
C8 C7 C6 N1 -175.8(3) . . . . ?
N2 C7 C6 C5 -173.8(3) . . . . ?
C8 C7 C6 C5 5.6(5) . . . . ?
C12 N3 C19 C20 -57.2(4) . . . . ?
C13 N3 C19 C20 70.0(4) . . . . ?
Co1 N3 C19 C20 -175.2(2) . . . . ?
C13 N3 C12 C11 144.2(3) . . . . ?
C19 N3 C12 C11 -88.0(3) . . . . ?
Co1 N3 C12 C11 32.7(3) . . . . ?
N2 C11 C12 N3 -34.7(4) . . . . ?
C10 C11 C12 N3 149.4(3) . . . . ?
N2 C11 C10 C9 -1.7(5) . . . . ?
C12 C11 C10 C9 174.0(3) . . . . ?
C6 N1 C2 C3 1.9(5) . . . . ?
Co1 N1 C2 C3 176.2(3) . . . . ?
C6 N1 C2 C1 -178.2(3) . . . . ?
Co1 N1 C2 C1 -4.0(5) . . . . ?
C14 N4 C18 C17 1.0(5) . . . . ?
Co1 N4 C18 C17 -179.6(3) . . . . ?
C12 N3 C13 C14 -71.5(4) . . . . ?
C19 N3 C13 C14 161.6(3) . . . . ?
Co1 N3 C13 C14 42.1(3) . . . . ?
C18 N4 C14 C15 -1.4(5) . . . . ?
Co1 N4 C14 C15 179.1(3) . . . . ?
C18 N4 C14 C13 -178.3(3) . . . . ?
Co1 N4 C14 C13 2.2(4) . . . . ?
C16 C15 C14 N4 1.4(6) . . . . ?
C16 C15 C14 C13 178.1(4) . . . . ?
N3 C13 C14 N4 -32.7(4) . . . . ?
N3 C13 C14 C15 150.4(3) . . . . ?
C24 C25 C20 C21 -0.1(6) . . . . ?
C24 C25 C20 C19 -178.1(4) . . . . ?
N3 C19 C20 C21 103.1(4) . . . . ?
N3 C19 C20 C25 -78.9(4) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
N1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
N4 C18 C17 C16 -0.6(6) . . . . ?
C18 C17 C16 C15 0.6(6) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C19 C20 C21 C22 177.6(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
N1 C6 C5 C4 -0.1(5) . . . . ?
C7 C6 C5 C4 178.3(3) . . . . ?
C20 C25 C24 C23 0.5(7) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C24 C23 C22 C21 -0.1(8) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
Co1 O1 C26 O2 6.2(3) . . . . ?
Co1 O1 C26 C27 -172.1(3) . . . . ?
Co1 O2 C26 O1 -6.6(3) . . . . ?
Co1 O2 C26 C27 171.7(3) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.078

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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2224094'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       1.83 Ang.
RESPONSE: This alert is for missed hydrogen atoms and H-bonding interactions. Hydrogen atoms of the water molecules could not be located from the difference map but are included in the formula.
;
_vrf_PLAT430_shelx_2             
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       1.83 Ang.
RESPONSE: This alert is for missed hydrogen atoms and H-bonding interactions. Hydrogen atoms of the water molecules could not be located from the difference map but are included in the formula.
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including       O2W      0.373 Check
RESPONSE: Large thermal displacement
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
RESPONSE: Hydrogen atoms of the water molecule could not be located from the difference map but are included in the formula.
;
_vrf_PLAT306_shelx_2             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check
RESPONSE: Hydrogen atoms of the water molecule could not be located from the difference map but are included in the formula.
;
# Added during the CSD deposition process: Friday 02 December 2022 05:23 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C40 H33 Co N4 O3), 2(Cl O4), 3(O)'
_chemical_formula_sum            'C80 H66 Cl2 Co2 N8 O17'
_chemical_formula_weight         1600.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.329(9)
_cell_length_b                   12.326(10)
_cell_length_c                   15.020(12)
_cell_angle_alpha                93.25(2)
_cell_angle_beta                 104.03(2)
_cell_angle_gamma                105.307(18)
_cell_volume                     1946(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7959
_cell_measurement_theta_min      2.084
_cell_measurement_theta_max      26.428

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30844
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7959
_reflns_number_gt                5901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 2020.3.0'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+0.4180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7959
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.99355(4) 0.26807(3) 0.70593(2) 0.05202(15) Uani 1 1 d . . . . .
Cl1 Cl 0.61766(8) 0.75435(7) 0.55900(7) 0.0739(2) Uani 1 1 d . . . . .
O1 O 1.04362(19) 0.14849(17) 0.77594(12) 0.0549(5) Uani 1 1 d . . . . .
O2 O 1.0461(2) 0.35230(18) 0.84489(14) 0.0645(5) Uani 1 1 d . . . . .
N4 N 0.9449(2) 0.1671(2) 0.57598(15) 0.0539(6) Uani 1 1 d . . . . .
O3 O 1.1779(2) 0.1477(2) 1.02103(13) 0.0645(6) Uani 1 1 d . . . . .
N3 N 0.7834(2) 0.1847(2) 0.68690(16) 0.0541(6) Uani 1 1 d . . . . .
N2 N 0.9108(3) 0.3895(2) 0.65111(16) 0.0579(6) Uani 1 1 d . . . . .
C33 C 1.0877(2) 0.1797(3) 0.86658(18) 0.0511(6) Uani 1 1 d . . . . .
C18 C 1.0169(3) 0.1733(3) 0.5174(2) 0.0589(7) Uani 1 1 d . . . . .
H18 H 1.099929 0.220287 0.536205 0.071 Uiso 1 1 calc R U . . .
N1 N 1.1538(3) 0.4011(2) 0.68242(18) 0.0674(7) Uani 1 1 d . . . . .
C34 C 1.0889(3) 0.2919(3) 0.90059(19) 0.0545(7) Uani 1 1 d . . . . .
C32 C 1.1269(3) 0.1085(3) 0.92839(17) 0.0525(6) Uani 1 1 d . . . . .
C31 C 1.1224(3) -0.0108(3) 0.9083(2) 0.0559(7) Uani 1 1 d . . . . .
C14 C 0.8260(3) 0.0982(3) 0.5492(2) 0.0640(8) Uani 1 1 d . . . . .
C11 C 0.7850(3) 0.3699(3) 0.6285(2) 0.0621(8) Uani 1 1 d . . . . .
C26 C 1.0512(3) -0.0751(3) 0.8237(2) 0.0654(8) Uani 1 1 d . . . . .
H26 H 1.006364 -0.041948 0.778203 0.079 Uiso 1 1 calc R U . . .
C40 C 1.1404(3) 0.3286(3) 0.9992(2) 0.0625(8) Uani 1 1 d . . . . .
C7 C 0.9857(4) 0.4861(2) 0.6335(2) 0.0664(9) Uani 1 1 d . . . . .
C39 C 1.1850(3) 0.2552(3) 1.0549(2) 0.0646(8) Uani 1 1 d . . . . .
C19 C 0.7673(3) 0.1590(3) 0.7798(2) 0.0659(8) Uani 1 1 d . . . . .
H19A H 0.792959 0.230471 0.819770 0.079 Uiso 1 1 calc R U . . .
H19B H 0.826160 0.116837 0.805009 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7570(4) 0.0805(3) 0.6247(2) 0.0770(10) Uani 1 1 d . . . . .
H13A H 0.666343 0.052317 0.596209 0.092 Uiso 1 1 calc R U . . .
H13B H 0.782478 0.023469 0.660407 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7751(4) 0.0382(4) 0.4614(2) 0.0865(12) Uani 1 1 d . . . . .
H15 H 0.690883 -0.006096 0.443120 0.104 Uiso 1 1 calc R U . . .
C20 C 0.6371(3) 0.0934(3) 0.7862(2) 0.0609(7) Uani 1 1 d . . . . .
C38 C 1.2386(4) 0.2868(4) 1.1502(2) 0.0824(11) Uani 1 1 d . . . . .
H38 H 1.269277 0.236723 1.186883 0.099 Uiso 1 1 calc R U . . .
C30 C 1.1868(4) -0.0638(4) 0.9753(2) 0.0788(10) Uani 1 1 d . . . . .
H30 H 1.234351 -0.023054 1.032544 0.095 Uiso 1 1 calc R U . . .
C17 C 0.9737(4) 0.1129(3) 0.4296(2) 0.0704(9) Uani 1 1 d . . . . .
H17 H 1.027032 0.118319 0.390700 0.084 Uiso 1 1 calc R U . . .
C16 C 0.8509(4) 0.0449(4) 0.4013(2) 0.0856(12) Uani 1 1 d . . . . .
H16 H 0.819089 0.003954 0.342424 0.103 Uiso 1 1 calc R U . . .
C27 C 1.0466(4) -0.1879(3) 0.8068(3) 0.0770(10) Uani 1 1 d . . . . .
H27 H 0.999560 -0.229285 0.749687 0.092 Uiso 1 1 calc R U . . .
C10 C 0.7276(4) 0.4471(3) 0.5863(2) 0.0786(10) Uani 1 1 d . . . . .
H10 H 0.639881 0.433204 0.570923 0.094 Uiso 1 1 calc R U . . .
C6 C 1.1224(4) 0.4948(3) 0.6570(2) 0.0739(10) Uani 1 1 d . . . . .
C37 C 1.2452(5) 0.3916(4) 1.1883(3) 0.0970(14) Uani 1 1 d . . . . .
H37 H 1.282240 0.413770 1.251345 0.116 Uiso 1 1 calc R U . . .
C2 C 1.2764(4) 0.4002(4) 0.7010(3) 0.0849(11) Uani 1 1 d . . . . .
C21 C 0.5947(4) -0.0221(4) 0.7677(3) 0.0878(11) Uani 1 1 d . . . . .
H21 H 0.644225 -0.061282 0.746312 0.105 Uiso 1 1 calc R U . . .
O4 O 0.5313(3) 0.8175(3) 0.5554(3) 0.1279(14) Uani 1 1 d . . . . .
C8 C 0.9349(6) 0.5653(3) 0.5918(3) 0.0952(13) Uani 1 1 d . . . . .
H8 H 0.987086 0.631652 0.579700 0.114 Uiso 1 1 calc R U . . .
C12 C 0.7087(4) 0.2605(3) 0.6480(4) 0.1001(15) Uani 1 1 d . . . . .
H12A H 0.662002 0.276295 0.691051 0.120 Uiso 1 1 calc R U . . .
H12B H 0.647048 0.221109 0.590989 0.120 Uiso 1 1 calc R U . . .
C35 C 1.1454(4) 0.4358(3) 1.0397(3) 0.0800(10) Uani 1 1 d . . . . .
H35 H 1.114129 0.485981 1.003467 0.096 Uiso 1 1 calc R U . . .
C28 C 1.1099(4) -0.2396(4) 0.8726(3) 0.0858(11) Uani 1 1 d . . . . .
H28 H 1.105832 -0.315554 0.860889 0.103 Uiso 1 1 calc R U . . .
C29 C 1.1804(5) -0.1766(4) 0.9572(3) 0.0942(13) Uani 1 1 d . . . . .
H29 H 1.224000 -0.210944 1.002434 0.113 Uiso 1 1 calc R U . . .
O6 O 0.5753(4) 0.6476(4) 0.5894(4) 0.1627(19) Uani 1 1 d . . . . .
C22 C 0.4786(6) -0.0821(4) 0.7805(4) 0.1139(17) Uani 1 1 d . . . . .
H22 H 0.451138 -0.160760 0.767218 0.137 Uiso 1 1 calc R U . . .
C36 C 1.1972(5) 0.4661(4) 1.1340(3) 0.1031(15) Uani 1 1 d . . . . .
H36 H 1.200075 0.536714 1.161376 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5614(4) 0.1475(4) 0.8194(3) 0.0949(13) Uani 1 1 d . . . . .
H25 H 0.588163 0.226044 0.833947 0.114 Uiso 1 1 calc R U . . .
C9 C 0.8049(6) 0.5451(4) 0.5680(3) 0.1022(15) Uani 1 1 d . . . . .
H9 H 0.769001 0.598052 0.539261 0.123 Uiso 1 1 calc R U . . .
C1 C 1.3090(4) 0.2971(5) 0.7297(3) 0.1037(14) Uani 1 1 d . . . . .
H1A H 1.398793 0.309075 0.740409 0.156 Uiso 1 1 calc R U . . .
H1B H 1.285099 0.280456 0.785665 0.156 Uiso 1 1 calc R U . . .
H1C H 1.264315 0.234588 0.681866 0.156 Uiso 1 1 calc R U . . .
O5 O 0.7368(3) 0.8118(3) 0.6195(4) 0.1474(16) Uani 1 1 d . . . . .
C5 C 1.2147(6) 0.5934(3) 0.6514(4) 0.1097(17) Uani 1 1 d . . . . .
H5 H 1.192196 0.658700 0.636264 0.132 Uiso 1 1 calc R U . . .
C24 C 0.4455(5) 0.0860(5) 0.8314(4) 0.1191(18) Uani 1 1 d . . . . .
H24 H 0.395432 0.124301 0.853163 0.143 Uiso 1 1 calc R U . . .
C3 C 1.3695(4) 0.4968(5) 0.6915(4) 0.1135(18) Uani 1 1 d . . . . .
H3 H 1.453340 0.495421 0.701091 0.136 Uiso 1 1 calc R U . . .
O7 O 0.6328(6) 0.7332(5) 0.4737(3) 0.186(2) Uani 1 1 d . . . . .
C23 C 0.4050(4) -0.0261(5) 0.8125(4) 0.1072(15) Uani 1 1 d . . . . .
H23 H 0.327288 -0.066072 0.820858 0.129 Uiso 1 1 calc R U . . .
C4 C 1.3370(6) 0.5921(5) 0.6683(4) 0.131(2) Uani 1 1 d . . . . .
H4 H 1.399189 0.656600 0.664062 0.158 Uiso 1 1 calc R U . . .
O1W O 0.500000 0.500000 0.000000 0.278(7) Uani 1 2 d S . P . .
O2W O 0.5471(11) 0.3745(12) 0.0355(8) 0.373(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.982(2) . ?
Co1 N2 2.075(3) . ?
Co1 N4 2.122(3) . ?
Co1 O2 2.148(3) . ?
Co1 N1 2.217(3) . ?
Co1 N3 2.270(3) . ?
Cl1 O7 1.354(4) . ?
Cl1 O4 1.395(3) . ?
Cl1 O5 1.406(3) . ?
Cl1 O6 1.418(4) . ?
O1 C33 1.327(3) . ?
O2 C34 1.247(4) . ?
N4 C18 1.331(4) . ?
N4 C14 1.338(4) . ?
O3 C39 1.367(4) . ?
O3 C32 1.375(3) . ?
N3 C13 1.462(4) . ?
N3 C12 1.473(4) . ?
N3 C19 1.491(4) . ?
N2 C11 1.333(4) . ?
N2 C7 1.349(4) . ?
C33 C32 1.388(4) . ?
C33 C34 1.442(4) . ?
C18 C17 1.384(5) . ?
C18 H18 0.9300 . ?
N1 C6 1.344(5) . ?
N1 C2 1.351(5) . ?
C34 C40 1.451(4) . ?
C32 C31 1.469(4) . ?
C31 C30 1.395(4) . ?
C31 C26 1.395(4) . ?
C14 C15 1.383(5) . ?
C14 C13 1.519(5) . ?
C11 C10 1.387(4) . ?
C11 C12 1.486(5) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C40 C39 1.377(5) . ?
C40 C35 1.404(5) . ?
C7 C8 1.366(5) . ?
C7 C6 1.476(6) . ?
C39 C38 1.399(4) . ?
C19 C20 1.512(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C20 C21 1.365(5) . ?
C20 C25 1.378(5) . ?
C38 C37 1.359(6) . ?
C38 H38 0.9300 . ?
C30 C29 1.381(6) . ?
C30 H30 0.9300 . ?
C17 C16 1.369(5) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C27 C28 1.366(5) . ?
C27 H27 0.9300 . ?
C10 C9 1.377(6) . ?
C10 H10 0.9300 . ?
C6 C5 1.400(5) . ?
C37 C36 1.392(7) . ?
C37 H37 0.9300 . ?
C2 C3 1.407(6) . ?
C2 C1 1.473(6) . ?
C21 C22 1.393(6) . ?
C21 H21 0.9300 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C35 C36 1.383(6) . ?
C35 H35 0.9300 . ?
C28 C29 1.387(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C25 C24 1.392(6) . ?
C25 H25 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 C4 1.352(8) . ?
C5 H5 0.9300 . ?
C24 C23 1.326(7) . ?
C24 H24 0.9300 . ?
C3 C4 1.360(8) . ?
C3 H3 0.9300 . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N2 166.53(9) . . ?
O1 Co1 N4 93.26(10) . . ?
N2 Co1 N4 93.59(11) . . ?
O1 Co1 O2 79.83(10) . . ?
N2 Co1 O2 93.03(10) . . ?
N4 Co1 O2 173.04(8) . . ?
O1 Co1 N1 114.74(12) . . ?
N2 Co1 N1 75.91(13) . . ?
N4 Co1 N1 96.70(10) . . ?
O2 Co1 N1 87.00(10) . . ?
O1 Co1 N3 92.88(9) . . ?
N2 Co1 N3 77.08(11) . . ?
N4 Co1 N3 79.00(10) . . ?
O2 Co1 N3 100.42(9) . . ?
N1 Co1 N3 152.31(11) . . ?
O7 Cl1 O4 110.1(3) . . ?
O7 Cl1 O5 108.7(4) . . ?
O4 Cl1 O5 111.5(2) . . ?
O7 Cl1 O6 106.8(4) . . ?
O4 Cl1 O6 112.1(3) . . ?
O5 Cl1 O6 107.5(3) . . ?
C33 O1 Co1 113.81(18) . . ?
C34 O2 Co1 110.05(19) . . ?
C18 N4 C14 118.5(3) . . ?
C18 N4 Co1 126.2(2) . . ?
C14 N4 Co1 115.1(2) . . ?
C39 O3 C32 121.0(2) . . ?
C13 N3 C12 113.0(3) . . ?
C13 N3 C19 111.1(2) . . ?
C12 N3 C19 111.5(3) . . ?
C13 N3 Co1 103.5(2) . . ?
C12 N3 Co1 110.4(2) . . ?
C19 N3 Co1 106.85(17) . . ?
C11 N2 C7 120.3(3) . . ?
C11 N2 Co1 120.7(2) . . ?
C7 N2 Co1 118.9(2) . . ?
O1 C33 C32 123.2(3) . . ?
O1 C33 C34 116.9(2) . . ?
C32 C33 C34 119.9(2) . . ?
N4 C18 C17 122.9(3) . . ?
N4 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C6 N1 C2 119.8(3) . . ?
C6 N1 Co1 113.3(2) . . ?
C2 N1 Co1 126.4(3) . . ?
O2 C34 C33 119.2(3) . . ?
O2 C34 C40 123.2(3) . . ?
C33 C34 C40 117.6(3) . . ?
O3 C32 C33 120.3(3) . . ?
O3 C32 C31 111.7(2) . . ?
C33 C32 C31 127.9(2) . . ?
C30 C31 C26 118.1(3) . . ?
C30 C31 C32 120.3(3) . . ?
C26 C31 C32 121.6(3) . . ?
N4 C14 C15 121.8(3) . . ?
N4 C14 C13 115.4(3) . . ?
C15 C14 C13 122.5(3) . . ?
N2 C11 C10 121.5(3) . . ?
N2 C11 C12 117.2(3) . . ?
C10 C11 C12 121.3(3) . . ?
C27 C26 C31 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C31 C26 H26 119.7 . . ?
C39 C40 C35 119.0(3) . . ?
C39 C40 C34 118.6(3) . . ?
C35 C40 C34 122.4(3) . . ?
N2 C7 C8 121.1(4) . . ?
N2 C7 C6 115.0(3) . . ?
C8 C7 C6 123.8(3) . . ?
O3 C39 C40 122.3(3) . . ?
O3 C39 C38 116.4(3) . . ?
C40 C39 C38 121.3(3) . . ?
N3 C19 C20 118.2(3) . . ?
N3 C19 H19A 107.8 . . ?
C20 C19 H19A 107.8 . . ?
N3 C19 H19B 107.8 . . ?
C20 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
N3 C13 C14 112.6(3) . . ?
N3 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C21 C20 C25 117.3(4) . . ?
C21 C20 C19 121.6(3) . . ?
C25 C20 C19 120.8(3) . . ?
C37 C38 C39 119.1(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
N1 C6 C5 121.4(4) . . ?
N1 C6 C7 116.1(3) . . ?
C5 C6 C7 122.5(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
N1 C2 C3 119.5(5) . . ?
N1 C2 C1 119.0(3) . . ?
C3 C2 C1 121.5(4) . . ?
C20 C21 C22 121.1(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C7 C8 C9 118.8(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N3 C12 C11 114.6(3) . . ?
N3 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C36 C35 C40 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C40 C35 H35 120.3 . . ?
C27 C28 C29 118.8(4) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C20 C25 C24 120.7(4) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?

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 C33 C32 179.4(2) . . . . ?
Co1 O1 C33 C34 2.0(3) . . . . ?
C14 N4 C18 C17 0.9(5) . . . . ?
Co1 N4 C18 C17 -173.1(2) . . . . ?
Co1 O2 C34 C33 -4.4(3) . . . . ?
Co1 O2 C34 C40 175.8(2) . . . . ?
O1 C33 C34 O2 1.9(4) . . . . ?
C32 C33 C34 O2 -175.6(3) . . . . ?
O1 C33 C34 C40 -178.2(2) . . . . ?
C32 C33 C34 C40 4.3(4) . . . . ?
C39 O3 C32 C33 3.4(4) . . . . ?
C39 O3 C32 C31 -176.9(3) . . . . ?
O1 C33 C32 O3 176.6(2) . . . . ?
C34 C33 C32 O3 -6.0(4) . . . . ?
O1 C33 C32 C31 -3.0(5) . . . . ?
C34 C33 C32 C31 174.3(3) . . . . ?
O3 C32 C31 C30 -11.6(4) . . . . ?
C33 C32 C31 C30 168.1(3) . . . . ?
O3 C32 C31 C26 166.3(3) . . . . ?
C33 C32 C31 C26 -14.0(5) . . . . ?
C18 N4 C14 C15 -3.1(5) . . . . ?
Co1 N4 C14 C15 171.5(3) . . . . ?
C18 N4 C14 C13 170.3(3) . . . . ?
Co1 N4 C14 C13 -15.0(4) . . . . ?
C7 N2 C11 C10 0.2(5) . . . . ?
Co1 N2 C11 C10 -175.8(2) . . . . ?
C7 N2 C11 C12 178.6(3) . . . . ?
Co1 N2 C11 C12 2.6(4) . . . . ?
C30 C31 C26 C27 -1.0(5) . . . . ?
C32 C31 C26 C27 -178.9(3) . . . . ?
O2 C34 C40 C39 179.8(3) . . . . ?
C33 C34 C40 C39 -0.1(4) . . . . ?
O2 C34 C40 C35 0.2(5) . . . . ?
C33 C34 C40 C35 -179.6(3) . . . . ?
C11 N2 C7 C8 -0.4(5) . . . . ?
Co1 N2 C7 C8 175.7(3) . . . . ?
C11 N2 C7 C6 -176.7(3) . . . . ?
Co1 N2 C7 C6 -0.7(3) . . . . ?
C32 O3 C39 C40 1.0(4) . . . . ?
C32 O3 C39 C38 -179.9(3) . . . . ?
C35 C40 C39 O3 177.0(3) . . . . ?
C34 C40 C39 O3 -2.6(5) . . . . ?
C35 C40 C39 C38 -2.1(5) . . . . ?
C34 C40 C39 C38 178.4(3) . . . . ?
C13 N3 C19 C20 -62.6(4) . . . . ?
C12 N3 C19 C20 64.5(4) . . . . ?
Co1 N3 C19 C20 -174.8(2) . . . . ?
C12 N3 C13 C14 79.7(4) . . . . ?
C19 N3 C13 C14 -154.0(3) . . . . ?
Co1 N3 C13 C14 -39.7(3) . . . . ?
N4 C14 C13 N3 39.6(5) . . . . ?
C15 C14 C13 N3 -147.0(4) . . . . ?
N4 C14 C15 C16 3.4(6) . . . . ?
C13 C14 C15 C16 -169.6(4) . . . . ?
N3 C19 C20 C21 82.4(4) . . . . ?
N3 C19 C20 C25 -103.8(4) . . . . ?
O3 C39 C38 C37 -178.3(4) . . . . ?
C40 C39 C38 C37 0.8(6) . . . . ?
C26 C31 C30 C29 0.6(5) . . . . ?
C32 C31 C30 C29 178.6(3) . . . . ?
N4 C18 C17 C16 1.0(5) . . . . ?
C18 C17 C16 C15 -0.7(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C31 C26 C27 C28 0.9(6) . . . . ?
N2 C11 C10 C9 0.3(5) . . . . ?
C12 C11 C10 C9 -178.0(4) . . . . ?
C2 N1 C6 C5 -1.6(5) . . . . ?
Co1 N1 C6 C5 171.2(3) . . . . ?
C2 N1 C6 C7 176.9(3) . . . . ?
Co1 N1 C6 C7 -10.3(4) . . . . ?
N2 C7 C6 N1 7.7(4) . . . . ?
C8 C7 C6 N1 -168.6(3) . . . . ?
N2 C7 C6 C5 -173.9(3) . . . . ?
C8 C7 C6 C5 9.9(6) . . . . ?
C39 C38 C37 C36 1.2(7) . . . . ?
C6 N1 C2 C3 -1.4(5) . . . . ?
Co1 N1 C2 C3 -173.1(3) . . . . ?
C6 N1 C2 C1 179.3(3) . . . . ?
Co1 N1 C2 C1 7.6(5) . . . . ?
C25 C20 C21 C22 1.2(6) . . . . ?
C19 C20 C21 C22 175.1(4) . . . . ?
N2 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C8 C9 176.2(4) . . . . ?
C13 N3 C12 C11 -114.0(4) . . . . ?
C19 N3 C12 C11 120.0(4) . . . . ?
Co1 N3 C12 C11 1.4(5) . . . . ?
N2 C11 C12 N3 -2.6(6) . . . . ?
C10 C11 C12 N3 175.8(3) . . . . ?
C39 C40 C35 C36 1.4(6) . . . . ?
C34 C40 C35 C36 -179.1(3) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C31 C30 C29 C28 -0.2(7) . . . . ?
C27 C28 C29 C30 0.1(7) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C40 C35 C36 C37 0.6(7) . . . . ?
C38 C37 C36 C35 -2.0(7) . . . . ?
C21 C20 C25 C24 -1.4(7) . . . . ?
C19 C20 C25 C24 -175.4(4) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
N1 C6 C5 C4 2.7(7) . . . . ?
C7 C6 C5 C4 -175.7(4) . . . . ?
C20 C25 C24 C23 0.8(9) . . . . ?
N1 C2 C3 C4 3.3(7) . . . . ?
C1 C2 C3 C4 -177.5(5) . . . . ?
C25 C24 C23 C22 0.0(9) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C6 C5 C4 C3 -0.8(8) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.055

