# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_H2L
_database_code_depnum_ccdc_archive 'CCDC 2452126'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-05-18 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2025-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H17 N O3)'
_chemical_formula_sum            'C32 H34 N2 O6'
_chemical_formula_weight         542.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3196(12)
_cell_length_b                   7.1596(6)
_cell_length_c                   28.319(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.339(8)
_cell_angle_gamma                90
_cell_volume                     2688.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5233
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      29.7510
_cell_measurement_theta_min      1.6230
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39197
_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            'light orange'
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_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  0.0724
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.783
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23623
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.961
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  66.00   0.50    7.42    --    1.32-146.00-177.00  100
  2  ω     16.00  62.00   0.50    7.42    --   -2.64-146.00-177.00   92
  3  ω    -15.00  32.00   0.50    7.42    --   -2.64 -99.00 120.00   94
  4  ω    -26.00  18.00   0.50    7.42    --   -2.64  77.00 -60.00   88
  5  ω    -64.00  -1.00   0.50    7.42    --   -2.64 -37.00-180.00  126
  6  ω    -22.00  20.00   0.50    7.42    --   -2.64  77.00  30.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0187519000
_diffrn_orient_matrix_UB_12      0.0381315000
_diffrn_orient_matrix_UB_13      -0.0221996000
_diffrn_orient_matrix_UB_21      0.0167552000
_diffrn_orient_matrix_UB_22      -0.0802472000
_diffrn_orient_matrix_UB_23      -0.0116718000
_diffrn_orient_matrix_UB_31      -0.0472175000
_diffrn_orient_matrix_UB_32      -0.0437253000
_diffrn_orient_matrix_UB_33      0.0020188000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3932
_reflns_number_total             6113
_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         0.305
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.045
_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)+(0.0662P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C16A(H16C,H16D), C16B(H16A,H16B)
1.b Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C11B(H11B), C7B(H7B), C7A(H7A), C9B(H9B), C12A(H12A), C11A(H11A),
 C4B(H4B), C4A(H4A), C12B(H12B), C14A(H14A), C13A(H13A), C14B(H14B), C13B(H13B)
1.c Idealised Me refined as rotating group:
 C3A(H3AA,H3AB,H3AC), C3B(H3BA,H3BB,H3BC), C6A(H6AA,H6AB,H6AC), C6B(H6BA,H6BB,
 H6BC)
1.d Idealised tetrahedral OH refined as rotating group:
 O1B(H1B), O1A(H1A), O3B(H3B), O3A(H3A)
;
_atom_sites_solution_hydrogens   geom
_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
O1B O 0.75214(9) 0.34451(18) 0.69103(4) 0.0211(3) Uani 1 1 d . . . . .
H1B H 0.694020 0.339206 0.700197 0.032 Uiso 1 1 calc R U . . .
O1A O 0.50125(9) 0.19379(18) 0.55419(4) 0.0216(3) Uani 1 1 d . . . . .
H1A H 0.559256 0.197218 0.544845 0.032 Uiso 1 1 calc R U . . .
O2A O 0.31206(9) 0.18062(18) 0.57127(4) 0.0224(3) Uani 1 1 d . . . . .
O2B O 0.94155(9) 0.34812(19) 0.67435(4) 0.0247(3) Uani 1 1 d . . . . .
O3B O 0.40268(10) 0.45362(18) 0.63531(4) 0.0265(3) Uani 1 1 d . . . . .
H3B H 0.395927 0.357794 0.618196 0.040 Uiso 1 1 calc R U . . .
O3A O 0.84140(10) 0.09940(18) 0.60853(4) 0.0259(3) Uani 1 1 d . . . . .
H3A H 0.850976 0.186084 0.628429 0.039 Uiso 1 1 calc R U . . .
N1A N 0.63432(11) 0.2508(2) 0.49549(5) 0.0169(3) Uani 1 1 d . . . . .
N1B N 0.61762(11) 0.36874(19) 0.75099(5) 0.0169(3) Uani 1 1 d . . . . .
C8A C 0.45898(13) 0.2904(2) 0.47281(6) 0.0167(4) Uani 1 1 d . . . . .
C1B C 0.82043(13) 0.3694(2) 0.72881(6) 0.0159(4) Uani 1 1 d . . . . .
C9A C 0.56363(13) 0.2980(2) 0.46341(6) 0.0176(4) Uani 1 1 d . . . . .
H9A H 0.580693 0.338405 0.433215 0.021 Uiso 1 1 calc R U . . .
C1A C 0.43240(13) 0.2376(2) 0.51791(6) 0.0174(4) Uani 1 1 d . . . . .
C2B C 0.92303(13) 0.3709(2) 0.72114(6) 0.0177(4) Uani 1 1 d . . . . .
C2A C 0.32992(13) 0.2325(2) 0.52590(6) 0.0174(4) Uani 1 1 d . . . . .
C11B C 0.48031(14) 0.3428(2) 0.80408(6) 0.0205(4) Uani 1 1 d . . . . .
H11B H 0.527386 0.322282 0.830892 0.025 Uiso 1 1 calc R U . . .
C7B C 0.86958(13) 0.4192(2) 0.81258(6) 0.0183(4) Uani 1 1 d . . . . .
H7B H 0.850953 0.437298 0.843827 0.022 Uiso 1 1 calc R U . . .
C8B C 0.79337(13) 0.3939(2) 0.77509(6) 0.0167(4) Uani 1 1 d . . . . .
C7A C 0.38259(13) 0.3363(2) 0.43708(6) 0.0177(4) Uani 1 1 d . . . . .
H7A H 0.400730 0.372671 0.406751 0.021 Uiso 1 1 calc R U . . .
C10B C 0.51458(13) 0.3709(2) 0.75956(6) 0.0166(4) Uani 1 1 d . . . . .
C9B C 0.68847(13) 0.3979(2) 0.78440(6) 0.0168(4) Uani 1 1 d . . . . .
H9B H 0.671467 0.422365 0.815648 0.020 Uiso 1 1 calc R U . . .
C5A C 0.28193(13) 0.3300(2) 0.44492(6) 0.0178(4) Uani 1 1 d . . . . .
C10A C 0.73750(13) 0.2563(2) 0.48791(6) 0.0171(4) Uani 1 1 d . . . . .
C5B C 0.97012(13) 0.4182(2) 0.80511(6) 0.0189(4) Uani 1 1 d . . . . .
C12A C 0.87776(14) 0.3113(3) 0.44146(6) 0.0225(4) Uani 1 1 d . . . . .
H12A H 0.902918 0.349162 0.412644 0.027 Uiso 1 1 calc R U . . .
C15A C 0.80486(13) 0.2050(2) 0.52665(6) 0.0173(4) Uani 1 1 d . . . . .
C11A C 0.77486(13) 0.3105(2) 0.44517(6) 0.0200(4) Uani 1 1 d . . . . .
H11A H 0.729540 0.346427 0.418854 0.024 Uiso 1 1 calc R U . . .
C4B C 0.99576(13) 0.3941(2) 0.75836(6) 0.0193(4) Uani 1 1 d . . . . .
H4B H 1.064803 0.393831 0.752442 0.023 Uiso 1 1 calc R U . . .
C15B C 0.44503(13) 0.3971(2) 0.71983(6) 0.0173(4) Uani 1 1 d . . . . .
C3A C 0.20936(13) 0.1734(3) 0.58163(7) 0.0243(4) Uani 1 1 d . . . . .
H3AA H 0.172432 0.083903 0.560365 0.036 Uiso 1 1 calc R U . . .
H3AB H 0.178893 0.297459 0.577058 0.036 Uiso 1 1 calc R U . . .
H3AC H 0.206209 0.133951 0.614599 0.036 Uiso 1 1 calc R U . . .
C4A C 0.25667(13) 0.2778(2) 0.49024(6) 0.0187(4) Uani 1 1 d . . . . .
H4A H 0.187763 0.273733 0.496334 0.022 Uiso 1 1 calc R U . . .
C16A C 0.76358(13) 0.1513(3) 0.57330(6) 0.0195(4) Uani 1 1 d . . . . .
H16C H 0.725830 0.258378 0.584955 0.023 Uiso 1 1 calc R U . . .
H16D H 0.715964 0.045779 0.567642 0.023 Uiso 1 1 calc R U . . .
C3B C 1.04446(14) 0.3365(3) 0.66455(7) 0.0269(4) Uani 1 1 d . . . . .
H3BA H 1.047859 0.317047 0.630481 0.040 Uiso 1 1 calc R U . . .
H3BB H 1.077027 0.231690 0.682167 0.040 Uiso 1 1 calc R U . . .
H3BC H 1.079204 0.452920 0.674255 0.040 Uiso 1 1 calc R U . . .
C12B C 0.37796(14) 0.3445(3) 0.80939(7) 0.0252(4) Uani 1 1 d . . . . .
H12B H 0.355016 0.326366 0.839837 0.030 Uiso 1 1 calc R U . . .
C14A C 0.90731(14) 0.2039(3) 0.52189(6) 0.0236(4) Uani 1 1 d . . . . .
H14A H 0.953067 0.166287 0.547889 0.028 Uiso 1 1 calc R U . . .
C16B C 0.48285(13) 0.4257(3) 0.67147(6) 0.0208(4) Uani 1 1 d . . . . .
H16A H 0.528175 0.535542 0.672701 0.025 Uiso 1 1 calc R U . . .
H16B H 0.522515 0.315088 0.663454 0.025 Uiso 1 1 calc R U . . .
C6A C 0.19844(14) 0.3690(3) 0.40640(6) 0.0229(4) Uani 1 1 d . . . . .
H6AA H 0.227527 0.414609 0.378020 0.034 Uiso 1 1 calc R U . . .
H6AB H 0.152989 0.463874 0.417418 0.034 Uiso 1 1 calc R U . . .
H6AC H 0.160607 0.253848 0.398744 0.034 Uiso 1 1 calc R U . . .
C13A C 0.94418(14) 0.2573(3) 0.47950(7) 0.0261(4) Uani 1 1 d . . . . .
H13A H 1.014703 0.256642 0.476701 0.031 Uiso 1 1 calc R U . . .
C6B C 1.05330(13) 0.4397(3) 0.84464(6) 0.0231(4) Uani 1 1 d . . . . .
H6BA H 1.024268 0.475700 0.873857 0.035 Uiso 1 1 calc R U . . .
H6BB H 1.100443 0.536464 0.836144 0.035 Uiso 1 1 calc R U . . .
H6BC H 1.089252 0.320846 0.849597 0.035 Uiso 1 1 calc R U . . .
C14B C 0.34283(14) 0.3993(3) 0.72586(7) 0.0251(4) Uani 1 1 d . . . . .
H14B H 0.295127 0.419343 0.699258 0.030 Uiso 1 1 calc R U . . .
C13B C 0.30956(14) 0.3724(3) 0.77055(7) 0.0287(5) Uani 1 1 d . . . . .
H13B H 0.239400 0.373436 0.774241 0.034 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
O1B H1B 0.8400 . ?
O1B C1B 1.3500(19) . ?
O1A H1A 0.8400 . ?
O1A C1A 1.349(2) . ?
O2A C2A 1.3792(19) . ?
O2A C3A 1.426(2) . ?
O2B C2B 1.380(2) . ?
O2B C3B 1.426(2) . ?
O3B H3B 0.8400 . ?
O3B C16B 1.423(2) . ?
O3A H3A 0.8400 . ?
O3A C16A 1.420(2) . ?
N1A C9A 1.291(2) . ?
N1A C10A 1.411(2) . ?
N1B C10B 1.416(2) . ?
N1B C9B 1.290(2) . ?
C8A C9A 1.444(2) . ?
C8A C1A 1.408(2) . ?
C8A C7A 1.406(2) . ?
C1B C2B 1.404(2) . ?
C1B C8B 1.402(2) . ?
C9A H9A 0.9500 . ?
C1A C2A 1.405(2) . ?
C2B C4B 1.374(2) . ?
C2A C4A 1.376(2) . ?
C11B H11B 0.9500 . ?
C11B C10B 1.395(2) . ?
C11B C12B 1.385(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.411(2) . ?
C7B C5B 1.375(2) . ?
C8B C9B 1.446(2) . ?
C7A H7A 0.9500 . ?
C7A C5A 1.380(2) . ?
C10B C15B 1.402(2) . ?
C9B H9B 0.9500 . ?
C5A C4A 1.407(2) . ?
C5A C6A 1.510(2) . ?
C10A C15A 1.400(2) . ?
C10A C11A 1.405(2) . ?
C5B C4B 1.408(2) . ?
C5B C6B 1.508(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.384(2) . ?
C12A C13A 1.384(3) . ?
C15A C16A 1.527(2) . ?
C15A C14A 1.384(3) . ?
C11A H11A 0.9500 . ?
C4B H4B 0.9500 . ?
C15B C16B 1.517(2) . ?
C15B C14B 1.388(2) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4A 0.9500 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.376(3) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.392(3) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C13A H13A 0.9500 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C14B H14B 0.9500 . ?
C14B C13B 1.393(3) . ?
C13B H13B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B O1B H1B 109.5 . . ?
C1A O1A H1A 109.5 . . ?
C2A O2A C3A 116.95(13) . . ?
C2B O2B C3B 117.05(13) . . ?
C16B O3B H3B 109.5 . . ?
C16A O3A H3A 109.5 . . ?
C9A N1A C10A 122.84(15) . . ?
C9B N1B C10B 121.82(14) . . ?
C1A C8A C9A 120.38(15) . . ?
C7A C8A C9A 120.32(15) . . ?
C7A C8A C1A 119.30(16) . . ?
O1B C1B C2B 118.19(15) . . ?
O1B C1B C8B 122.98(15) . . ?
C8B C1B C2B 118.83(15) . . ?
N1A C9A C8A 120.89(16) . . ?
N1A C9A H9A 119.6 . . ?
C8A C9A H9A 119.6 . . ?
O1A C1A C8A 122.87(16) . . ?
O1A C1A C2A 118.24(15) . . ?
C2A C1A C8A 118.89(15) . . ?
O2B C2B C1B 114.28(14) . . ?
C4B C2B O2B 125.09(16) . . ?
C4B C2B C1B 120.64(15) . . ?
O2A C2A C1A 114.31(14) . . ?
C4A C2A O2A 125.11(16) . . ?
C4A C2A C1A 120.59(16) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C12B C11B C10B 120.32(16) . . ?
C8B C7B H7B 119.1 . . ?
C5B C7B H7B 119.1 . . ?
C5B C7B C8B 121.77(15) . . ?
C1B C8B C7B 119.34(15) . . ?
C1B C8B C9B 120.64(15) . . ?
C7B C8B C9B 120.01(15) . . ?
C8A C7A H7A 119.1 . . ?
C5A C7A C8A 121.71(16) . . ?
C5A C7A H7A 119.1 . . ?
C11B C10B N1B 123.87(15) . . ?
C11B C10B C15B 119.82(16) . . ?
C15B C10B N1B 116.27(15) . . ?
N1B C9B C8B 121.10(15) . . ?
N1B C9B H9B 119.4 . . ?
C8B C9B H9B 119.4 . . ?
C7A C5A C4A 118.27(15) . . ?
C7A C5A C6A 122.63(16) . . ?
C4A C5A C6A 119.06(16) . . ?
C15A C10A N1A 115.82(15) . . ?
C15A C10A C11A 119.66(16) . . ?
C11A C10A N1A 124.52(15) . . ?
C7B C5B C4B 118.04(15) . . ?
C7B C5B C6B 122.96(16) . . ?
C4B C5B C6B 118.99(16) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C13A C12A C11A 120.35(17) . . ?
C10A C15A C16A 119.21(15) . . ?
C14A C15A C10A 119.41(16) . . ?
C14A C15A C16A 121.38(15) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 119.94(16) . . ?
C12A C11A H11A 120.0 . . ?
C2B C4B C5B 121.38(16) . . ?
C2B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C10B C15B C16B 119.51(15) . . ?
C14B C15B C10B 119.05(16) . . ?
C14B C15B C16B 121.43(15) . . ?
O2A C3A H3AA 109.5 . . ?
O2A C3A H3AB 109.5 . . ?
O2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2A C4A C5A 121.24(16) . . ?
C2A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
O3A C16A C15A 112.08(14) . . ?
O3A C16A H16C 109.2 . . ?
O3A C16A H16D 109.2 . . ?
C15A C16A H16C 109.2 . . ?
C15A C16A H16D 109.2 . . ?
H16C C16A H16D 107.9 . . ?
O2B C3B H3BA 109.5 . . ?
O2B C3B H3BB 109.5 . . ?
O2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 119.97(17) . . ?
C13B C12B H12B 120.0 . . ?
C15A C14A H14A 119.6 . . ?
C15A C14A C13A 120.84(17) . . ?
C13A C14A H14A 119.6 . . ?
O3B C16B C15B 112.25(14) . . ?
O3B C16B H16A 109.2 . . ?
O3B C16B H16B 109.2 . . ?
C15B C16B H16A 109.2 . . ?
C15B C16B H16B 109.2 . . ?
H16A C16B H16B 107.9 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C12A C13A C14A 119.78(17) . . ?
C12A C13A H13A 120.1 . . ?
C14A C13A H13A 120.1 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C15B C14B H14B 119.7 . . ?
C15B C14B C13B 120.58(17) . . ?
C13B C14B H14B 119.7 . . ?
C12B C13B C14B 120.24(18) . . ?
C12B C13B H13B 119.9 . . ?
C14B C13B H13B 119.9 . . ?

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
O1B C1B C2B O2B 0.7(2) . . . . ?
O1B C1B C2B C4B -179.44(15) . . . . ?
O1B C1B C8B C7B -179.98(15) . . . . ?
O1B C1B C8B C9B -1.4(3) . . . . ?
O1A C1A C2A O2A -0.3(2) . . . . ?
O1A C1A C2A C4A 179.33(15) . . . . ?
O2A C2A C4A C5A 179.72(16) . . . . ?
O2B C2B C4B C5B 179.39(16) . . . . ?
N1A C10A C15A C16A -1.0(2) . . . . ?
N1A C10A C15A C14A 179.01(15) . . . . ?
N1A C10A C11A C12A 179.89(16) . . . . ?
N1B C10B C15B C16B -1.5(2) . . . . ?
N1B C10B C15B C14B 179.57(15) . . . . ?
C8A C1A C2A O2A -179.49(15) . . . . ?
C8A C1A C2A C4A 0.2(3) . . . . ?
C8A C7A C5A C4A 0.7(2) . . . . ?
C8A C7A C5A C6A -176.74(16) . . . . ?
C1B C2B C4B C5B -0.4(3) . . . . ?
C1B C8B C9B N1B 3.9(3) . . . . ?
C9A N1A C10A C15A 178.51(15) . . . . ?
C9A N1A C10A C11A -0.9(3) . . . . ?
C9A C8A C1A O1A 0.6(3) . . . . ?
C9A C8A C1A C2A 179.71(15) . . . . ?
C9A C8A C7A C5A 179.87(15) . . . . ?
C1A C8A C9A N1A 2.4(2) . . . . ?
C1A C8A C7A C5A -0.4(2) . . . . ?
C1A C2A C4A C5A 0.1(3) . . . . ?
C2B C1B C8B C7B -0.1(2) . . . . ?
C2B C1B C8B C9B 178.49(15) . . . . ?
C11B C10B C15B C16B -179.39(16) . . . . ?
C11B C10B C15B C14B 1.7(3) . . . . ?
C11B C12B C13B C14B -0.1(3) . . . . ?
C7B C8B C9B N1B -177.57(16) . . . . ?
C7B C5B C4B C2B -0.4(3) . . . . ?
C8B C1B C2B O2B -179.17(15) . . . . ?
C8B C1B C2B C4B 0.6(2) . . . . ?
C8B C7B C5B C4B 1.0(3) . . . . ?
C8B C7B C5B C6B -178.34(16) . . . . ?
C7A C8A C9A N1A -177.90(16) . . . . ?
C7A C8A C1A O1A -179.15(15) . . . . ?
C7A C8A C1A C2A 0.0(2) . . . . ?
C7A C5A C4A C2A -0.5(3) . . . . ?
C10B N1B C9B C8B 179.58(15) . . . . ?
C10B C11B C12B C13B 0.6(3) . . . . ?
C10B C15B C16B O3B -178.88(15) . . . . ?
C10B C15B C14B C13B -1.2(3) . . . . ?
C9B N1B C10B C11B -21.8(2) . . . . ?
C9B N1B C10B C15B 160.36(16) . . . . ?
C10A N1A C9A C8A -179.90(15) . . . . ?
C10A C15A C16A O3A 178.78(14) . . . . ?
C10A C15A C14A C13A 1.5(3) . . . . ?
C5B C7B C8B C1B -0.8(3) . . . . ?
C5B C7B C8B C9B -179.34(16) . . . . ?
C15A C10A C11A C12A 0.5(3) . . . . ?
C15A C14A C13A C12A -0.3(3) . . . . ?
C11A C10A C15A C16A 178.41(15) . . . . ?
C11A C10A C15A C14A -1.6(2) . . . . ?
C11A C12A C13A C14A -0.7(3) . . . . ?
C15B C14B C13B C12B 0.4(3) . . . . ?
C3A O2A C2A C1A 179.79(15) . . . . ?
C3A O2A C2A C4A 0.2(2) . . . . ?
C16A C15A C14A C13A -178.49(17) . . . . ?
C3B O2B C2B C1B -176.16(15) . . . . ?
C3B O2B C2B C4B 4.0(2) . . . . ?
C12B C11B C10B N1B -179.11(16) . . . . ?
C12B C11B C10B C15B -1.4(3) . . . . ?
C14A C15A C16A O3A -1.3(2) . . . . ?
C16B C15B C14B C13B 179.89(17) . . . . ?
C6A C5A C4A C2A 176.97(16) . . . . ?
C13A C12A C11A C10A 0.6(3) . . . . ?
C6B C5B C4B C2B 178.95(16) . . . . ?
C14B C15B C16B O3B 0.0(2) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.669
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# 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_apjg289
_database_code_depnum_ccdc_archive 'CCDC 2452129'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-05-18 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66.5 H63.5 Co4 N6 O14 S2'
_chemical_formula_sum            'C66.50 H63.50 Co4 N6 O14 S2'
_chemical_formula_weight         1470.57
_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'
S S 0.1246 0.1234 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.281(7)
_cell_length_b                   16.080(11)
_cell_length_c                   20.016(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.053(17)
_cell_angle_gamma                90
_cell_volume                     3307(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    600
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1513
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.093
_diffrn_reflns_theta_min         2.261
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5903
_reflns_number_total             7282
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.082
_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)+(0.0295P)²+4.2240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C34(0.25) H34A(0.25) H34B(0.25) H34C(0.25)
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C34(H34A,H34B,H34C)
;
_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 0.80835(3) 0.58016(2) 0.44212(2) 0.02182(8) Uani 1 1 d . . . . .
Co2 Co 0.91528(3) 0.49098(2) 0.56754(2) 0.02438(9) Uani 1 1 d . . . . .
S1 S 0.78234(9) 0.28289(6) 0.72513(4) 0.0661(3) Uani 1 1 d . . . . .
O1 O 0.89785(16) 0.50422(9) 0.38450(7) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.89811(19) 0.36688(10) 0.31167(8) 0.0340(4) Uani 1 1 d . . . . .
O3 O 0.96883(15) 0.58408(9) 0.49330(7) 0.0223(3) Uani 1 1 d . . . . .
O4 O 0.73319(16) 0.65434(10) 0.50291(7) 0.0258(3) Uani 1 1 d . . . . .
O5 O 0.73499(19) 0.79335(11) 0.57054(9) 0.0351(4) Uani 1 1 d . . . . .
O6 O 0.77446(16) 0.48800(10) 0.49736(8) 0.0260(3) Uani 1 1 d . . . . .
N1 N 0.86922(19) 0.67097(11) 0.38859(9) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.6437(2) 0.56670(12) 0.39558(9) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.8414(2) 0.40164(14) 0.62875(10) 0.0339(5) Uani 1 1 d . . . . .
C1 C 0.8779(2) 0.51175(14) 0.31815(11) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.8790(2) 0.43969(15) 0.27743(11) 0.0270(5) Uani 1 1 d . . . . .
C3 C 0.8605(2) 0.44638(15) 0.20845(11) 0.0295(5) Uani 1 1 d . . . . .
H3 H 0.862524 0.397596 0.181731 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8388(3) 0.52392(16) 0.17744(11) 0.0305(5) Uani 1 1 d . . . . .
C5 C 0.8408(2) 0.59446(15) 0.21654(11) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.829495 0.647414 0.196095 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8596(2) 0.58897(15) 0.28668(11) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.9165(4) 0.29349(17) 0.27425(15) 0.0585(10) Uani 1 1 d . . . . .
H7A H 0.838170 0.282262 0.246327 0.088 Uiso 1 1 calc R U . . .
H7B H 0.932800 0.246706 0.304788 0.088 Uiso 1 1 calc R U . . .
H7C H 0.991105 0.300622 0.245688 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8170(3) 0.53057(18) 0.10238(12) 0.0394(6) Uani 1 1 d . . . . .
H8A H 0.732403 0.556696 0.092293 0.059 Uiso 1 1 calc R U . . .
H8B H 0.818268 0.474866 0.082551 0.059 Uiso 1 1 calc R U . . .
H8C H 0.886091 0.564459 0.083731 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8808(2) 0.66428(14) 0.32483(11) 0.0257(5) Uani 1 1 d . . . . .
H9 H 0.905167 0.712701 0.301138 0.031 Uiso 1 1 calc R U . . .
C10 C 0.9211(2) 0.74517(14) 0.42043(11) 0.0254(5) Uani 1 1 d . . . . .
C11 C 0.9013(3) 0.82275(15) 0.38980(12) 0.0310(5) Uani 1 1 d . . . . .
H11 H 0.847251 0.826875 0.350425 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9597(3) 0.89329(15) 0.41647(14) 0.0364(6) Uani 1 1 d . . . . .
H12 H 0.947433 0.945611 0.395127 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0368(3) 0.88703(15) 0.47485(14) 0.0374(6) Uani 1 1 d . . . . .
H13 H 1.078300 0.935039 0.493275 0.045 Uiso 1 1 calc R U . . .
C14 C 1.0528(3) 0.81100(15) 0.50585(13) 0.0330(6) Uani 1 1 d . . . . .
H14 H 1.104408 0.807750 0.546106 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9954(2) 0.73839(14) 0.47985(11) 0.0249(5) Uani 1 1 d . . . . .
C16 C 1.0193(3) 0.66016(14) 0.52026(12) 0.0274(5) Uani 1 1 d . . . . .
H16A H 1.114533 0.653592 0.527457 0.033 Uiso 1 1 calc R U . . .
H16B H 0.982066 0.668447 0.564699 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6539(2) 0.71317(14) 0.48058(11) 0.0247(5) Uani 1 1 d . . . . .
C18 C 0.6494(2) 0.78961(15) 0.51655(11) 0.0271(5) Uani 1 1 d . . . . .
C19 C 0.5638(3) 0.85174(15) 0.49662(12) 0.0303(5) Uani 1 1 d . . . . .
H19 H 0.563922 0.902678 0.520667 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4761(3) 0.84136(15) 0.44133(12) 0.0310(5) Uani 1 1 d . . . . .
C21 C 0.4785(2) 0.76774(15) 0.40664(12) 0.0292(5) Uani 1 1 d . . . . .
H21 H 0.418836 0.759378 0.369903 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5680(2) 0.70422(14) 0.42455(11) 0.0256(5) Uani 1 1 d . . . . .
C23 C 0.7465(4) 0.87126(19) 0.60457(16) 0.0538(9) Uani 1 1 d . . . . .
H23A H 0.769506 0.914711 0.572764 0.081 Uiso 1 1 calc R U . . .
H23B H 0.814445 0.867340 0.640015 0.081 Uiso 1 1 calc R U . . .
H23C H 0.663303 0.885152 0.624257 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3807(3) 0.90943(17) 0.42074(14) 0.0406(6) Uani 1 1 d . . . . .
H24A H 0.424988 0.951140 0.394041 0.061 Uiso 1 1 calc R U . . .
H24B H 0.347173 0.935820 0.460767 0.061 Uiso 1 1 calc R U . . .
H24C H 0.308268 0.885299 0.394124 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5573(2) 0.62506(14) 0.39125(11) 0.0263(5) Uani 1 1 d . . . . .
H25 H 0.481205 0.614964 0.364112 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6066(2) 0.48421(15) 0.37371(12) 0.0282(5) Uani 1 1 d . . . . .
C27 C 0.5603(3) 0.46887(18) 0.30900(13) 0.0418(7) Uani 1 1 d . . . . .
H27 H 0.556479 0.512321 0.276830 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5194(3) 0.3885(2) 0.29174(15) 0.0519(8) Uani 1 1 d . . . . .
H28 H 0.485492 0.377416 0.247873 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5282(3) 0.32525(18) 0.33850(16) 0.0479(7) Uani 1 1 d . . . . .
H29 H 0.500558 0.270690 0.326571 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5772(3) 0.34107(16) 0.40279(15) 0.0386(6) Uani 1 1 d . . . . .
H30 H 0.584296 0.296946 0.434268 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6162(2) 0.42090(15) 0.42164(12) 0.0287(5) Uani 1 1 d . . . . .
C32 C 0.6595(2) 0.44136(16) 0.49286(12) 0.0299(5) Uani 1 1 d . . . . .
H32A H 0.589426 0.472837 0.514239 0.036 Uiso 1 1 calc R U . . .
H32B H 0.672679 0.388858 0.518024 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8153(3) 0.35293(17) 0.66875(12) 0.0336(6) Uani 1 1 d . . . . .
O7 O 0.8217(2) 0.58620(12) 0.62167(9) 0.0393(5) Uani 1 1 d . . . . .
C34 C 0.7808(10) 0.5806(7) 0.6809(5) 0.035(2) Uani 0.25 1 d . . P . .
H34A H 0.701627 0.546578 0.680503 0.053 Uiso 0.25 1 calc R U P . .
H34B H 0.761361 0.636265 0.697759 0.053 Uiso 0.25 1 calc R U P . .
H34C H 0.847869 0.554562 0.709952 0.053 Uiso 0.25 1 calc R U P . .
H7 H 0.781(3) 0.613(2) 0.5978(17) 0.051(11) 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 1.9348(17) . ?
Co1 O3 1.9117(19) . ?
Co1 O4 1.8889(17) . ?
Co1 O6 1.8889(18) . ?
Co1 N1 1.929(2) . ?
Co1 N2 1.915(2) . ?
Co2 O1 2.118(2) 3_766 ?
Co2 O3 2.1934(18) . ?
Co2 O3 2.1126(18) 3_766 ?
Co2 O6 1.9814(19) . ?
Co2 N3 2.051(2) . ?
Co2 O7 2.126(2) . ?
S1 C33 1.638(3) . ?
O1 C1 1.342(3) . ?
O2 C2 1.367(3) . ?
O2 C7 1.414(3) . ?
O3 C16 1.427(3) . ?
O4 C17 1.316(3) . ?
O5 C18 1.370(3) . ?
O5 C23 1.429(3) . ?
O6 C32 1.400(3) . ?
N1 C9 1.290(3) . ?
N1 C10 1.446(3) . ?
N2 C25 1.293(3) . ?
N2 C26 1.444(3) . ?
N3 C33 1.158(3) . ?
C1 C2 1.417(3) . ?
C1 C6 1.402(3) . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.407(4) . ?
C4 C5 1.378(3) . ?
C4 C8 1.515(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(3) . ?
C6 C9 1.444(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 C15 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(3) . ?
C15 C16 1.511(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.426(3) . ?
C17 C22 1.410(3) . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(4) . ?
C20 C21 1.373(4) . ?
C20 C24 1.517(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.412(3) . ?
C22 C25 1.439(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 C31 1.400(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(4) . ?
C31 C32 1.514(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O7 C34 1.275(10) . ?
O7 H7 0.76(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 85.44(8) . . ?
O3 Co1 N1 88.95(8) . . ?
O3 Co1 N2 174.45(7) . . ?
O4 Co1 O1 175.38(7) . . ?
O4 Co1 O3 89.95(8) . . ?
O4 Co1 N1 91.62(9) . . ?
O4 Co1 N2 90.56(9) . . ?
O6 Co1 O1 87.45(8) . . ?
O6 Co1 O3 83.45(7) . . ?
O6 Co1 O4 91.72(8) . . ?
O6 Co1 N1 171.70(8) . . ?
O6 Co1 N2 91.01(8) . . ?
N1 Co1 O1 88.62(9) . . ?
N2 Co1 O1 94.00(8) . . ?
N2 Co1 N1 96.55(9) . . ?
O1 Co2 O3 92.10(7) 3_766 . ?
O1 Co2 O7 99.36(8) 3_766 . ?
O3 Co2 O1 76.17(7) 3_766 3_766 ?
O3 Co2 O3 80.74(8) 3_766 . ?
O3 Co2 O7 168.59(7) 3_766 . ?
O6 Co2 O1 161.82(7) . 3_766 ?
O6 Co2 O3 89.45(8) . 3_766 ?
O6 Co2 O3 74.40(7) . . ?
O6 Co2 N3 97.45(9) . . ?
O6 Co2 O7 92.64(8) . . ?
N3 Co2 O1 95.97(8) . 3_766 ?
N3 Co2 O3 171.84(8) . . ?
N3 Co2 O3 99.95(9) . 3_766 ?
N3 Co2 O7 90.91(10) . . ?
O7 Co2 O3 89.02(8) . . ?
Co1 O1 Co2 98.62(8) . 3_766 ?
C1 O1 Co1 118.29(14) . . ?
C1 O1 Co2 123.31(15) . 3_766 ?
C2 O2 C7 118.0(2) . . ?
Co1 O3 Co2 96.19(7) . . ?
Co1 O3 Co2 99.56(8) . 3_766 ?
Co2 O3 Co2 99.26(8) 3_766 . ?
C16 O3 Co1 121.74(13) . . ?
C16 O3 Co2 115.19(13) . . ?
C16 O3 Co2 120.18(15) . 3_766 ?
C17 O4 Co1 119.84(14) . . ?
C18 O5 C23 117.0(2) . . ?
Co1 O6 Co2 104.51(8) . . ?
C32 O6 Co1 123.75(14) . . ?
C32 O6 Co2 130.73(14) . . ?
C9 N1 Co1 121.98(16) . . ?
C9 N1 C10 117.3(2) . . ?
C10 N1 Co1 120.12(15) . . ?
C25 N2 Co1 122.94(16) . . ?
C25 N2 C26 118.3(2) . . ?
C26 N2 Co1 118.05(15) . . ?
C33 N3 Co2 170.5(2) . . ?
O1 C1 C2 119.4(2) . . ?
O1 C1 C6 122.5(2) . . ?
C6 C1 C2 118.0(2) . . ?
O2 C2 C1 114.6(2) . . ?
O2 C2 C3 125.2(2) . . ?
C3 C2 C1 120.3(2) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C8 121.0(2) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 C8 120.3(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 C9 119.3(2) . . ?
C5 C6 C9 119.1(2) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 125.1(2) . . ?
N1 C9 H9 117.4 . . ?
C6 C9 H9 117.4 . . ?
C11 C10 N1 119.7(2) . . ?
C15 C10 N1 119.6(2) . . ?
C15 C10 C11 120.6(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(2) . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 117.6(2) . . ?
C10 C15 C16 126.5(2) . . ?
C14 C15 C16 115.9(2) . . ?
O3 C16 C15 117.46(19) . . ?
O3 C16 H16A 107.9 . . ?
O3 C16 H16B 107.9 . . ?
C15 C16 H16A 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
O4 C17 C18 118.6(2) . . ?
O4 C17 C22 124.0(2) . . ?
C22 C17 C18 117.3(2) . . ?
O5 C18 C17 113.9(2) . . ?
O5 C18 C19 125.5(2) . . ?
C19 C18 C17 120.6(2) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C24 121.1(2) . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 C24 120.5(2) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 120.8(2) . . ?
C17 C22 C25 119.6(2) . . ?
C21 C22 C25 118.9(2) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C22 124.8(2) . . ?
N2 C25 H25 117.6 . . ?
C22 C25 H25 117.6 . . ?
C27 C26 N2 121.7(2) . . ?
C27 C26 C31 121.6(2) . . ?
C31 C26 N2 116.7(2) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C32 119.9(2) . . ?
C30 C31 C26 118.2(2) . . ?
C30 C31 C32 121.8(2) . . ?
O6 C32 C31 113.3(2) . . ?
O6 C32 H32A 108.9 . . ?
O6 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N3 C33 S1 178.4(3) . . ?
Co2 O7 H7 110(3) . . ?
C34 O7 Co2 126.4(5) . . ?
C34 O7 H7 116(3) . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -146.53(19) . . . . ?
Co1 O1 C1 C6 35.4(3) . . . . ?
Co1 O3 C16 C15 -34.4(3) . . . . ?
Co1 O4 C17 C18 -148.99(18) . . . . ?
Co1 O4 C17 C22 34.0(3) . . . . ?
Co1 O6 C32 C31 44.3(3) . . . . ?
Co1 N1 C9 C6 -4.5(3) . . . . ?
Co1 N1 C10 C11 -146.0(2) . . . . ?
Co1 N1 C10 C15 36.8(3) . . . . ?
Co1 N2 C25 C22 -5.2(3) . . . . ?
Co1 N2 C26 C27 -131.3(2) . . . . ?
Co1 N2 C26 C31 50.5(3) . . . . ?
Co2 O1 C1 C2 89.6(2) 3_766 . . . ?
Co2 O1 C1 C6 -88.5(3) 3_766 . . . ?
Co2 O3 C16 C15 91.5(2) 3_766 . . . ?
Co2 O3 C16 C15 -149.89(17) . . . . ?
Co2 O6 C32 C31 -149.08(16) . . . . ?
O1 Co1 O6 Co2 95.81(9) . . . . ?
O1 Co1 O6 C32 -94.61(18) . . . . ?
O1 C1 C2 O2 1.5(3) . . . . ?
O1 C1 C2 C3 -179.0(2) . . . . ?
O1 C1 C6 C5 179.0(2) . . . . ?
O1 C1 C6 C9 9.0(4) . . . . ?
O2 C2 C3 C4 178.7(2) . . . . ?
O3 Co1 O4 C17 140.64(17) . . . . ?
O3 Co1 O6 Co2 10.11(7) . . . . ?
O3 Co1 O6 C32 179.69(18) . . . . ?
O4 Co1 O6 Co2 -79.64(9) . . . . ?
O4 Co1 O6 C32 89.93(18) . . . . ?
O4 C17 C18 O5 2.3(3) . . . . ?
O4 C17 C18 C19 -177.3(2) . . . . ?
O4 C17 C22 C21 175.0(2) . . . . ?
O4 C17 C22 C25 4.4(4) . . . . ?
O5 C18 C19 C20 -178.0(2) . . . . ?
O6 Co1 O4 C17 -135.91(17) . . . . ?
N1 Co1 O4 C17 51.69(18) . . . . ?
N1 C10 C11 C12 -174.3(2) . . . . ?
N1 C10 C15 C14 174.7(2) . . . . ?
N1 C10 C15 C16 -6.2(4) . . . . ?
N2 Co1 O4 C17 -44.89(18) . . . . ?
N2 Co1 O6 Co2 -170.23(8) . . . . ?
N2 Co1 O6 C32 -0.65(18) . . . . ?
N2 C26 C27 C28 -176.6(3) . . . . ?
N2 C26 C31 C30 178.0(2) . . . . ?
N2 C26 C31 C32 1.9(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C9 N1 -26.7(4) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 C1 C6 C9 -169.1(2) . . . . ?
C2 C3 C4 C5 2.4(4) . . . . ?
C2 C3 C4 C8 -179.2(2) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C4 C5 C6 C9 170.7(2) . . . . ?
C5 C6 C9 N1 163.0(2) . . . . ?
C6 C1 C2 O2 179.6(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 O2 C2 C1 -172.4(3) . . . . ?
C7 O2 C2 C3 8.1(4) . . . . ?
C8 C4 C5 C6 179.3(2) . . . . ?
C9 N1 C10 C11 42.5(3) . . . . ?
C9 N1 C10 C15 -134.7(2) . . . . ?
C10 N1 C9 C6 166.8(2) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C10 C15 C16 O3 4.6(4) . . . . ?
C11 C10 C15 C14 -2.4(4) . . . . ?
C11 C10 C15 C16 176.6(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C13 C14 C15 C16 -178.7(3) . . . . ?
C14 C15 C16 O3 -176.3(2) . . . . ?
C15 C10 C11 C12 2.8(4) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C17 C22 C25 N2 -20.3(4) . . . . ?
C18 C17 C22 C21 -2.1(3) . . . . ?
C18 C17 C22 C25 -172.6(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C18 C19 C20 C24 178.8(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C20 C21 C22 C17 2.8(4) . . . . ?
C20 C21 C22 C25 173.4(2) . . . . ?
C21 C22 C25 N2 169.0(2) . . . . ?
C22 C17 C18 O5 179.5(2) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C23 O5 C18 C17 173.2(3) . . . . ?
C23 O5 C18 C19 -7.2(4) . . . . ?
C24 C20 C21 C22 179.1(2) . . . . ?
C25 N2 C26 C27 58.3(3) . . . . ?
C25 N2 C26 C31 -119.9(2) . . . . ?
C26 N2 C25 C22 164.7(2) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C26 C31 C32 O6 -50.7(3) . . . . ?
C27 C26 C31 C30 -0.2(4) . . . . ?
C27 C26 C31 C32 -176.3(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C29 C30 C31 C26 -1.1(4) . . . . ?
C29 C30 C31 C32 174.9(3) . . . . ?
C30 C31 C32 O6 133.4(2) . . . . ?
C31 C26 C27 C28 1.5(4) . . . . ?

_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_Complex1_apkp1003
_database_code_depnum_ccdc_archive 'CCDC 2452127'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-05-18 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H90 Co7 N6 O18, 2(N O3)'
_chemical_formula_sum            'C96 H90 Co7 N8 O24'
_chemical_formula_weight         2152.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   27.8412(8)
_cell_length_b                   27.8412(8)
_cell_length_c                   10.6569(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7153.8(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    502
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3309
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28952
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.927
_diffrn_ambient_temperature      150.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_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                2301
_reflns_number_total             2871
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.130
_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)+(0.1500P)²+16.0694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N2-O4
 1.3 with sigma of 0.02
 N2-O7
 1.3 with sigma of 0.02
 N2-O6
 1.3 with sigma of 0.02
 N2-O7 \\sim N2-O4 \\sim N2-O6
 with sigma of 0.002
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O4, O7, N2, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: N2(0.3333) O7(0.3333) O4(0.3333) O6(0.3333)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C11(H11), C14(H14), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_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 0.333333 0.666667 0.166667 0.0576(4) Uani 1 6 d S T P . .
Co2 Co 0.35146(2) 0.56598(2) 0.20477(6) 0.0602(3) Uani 1 1 d . . . . .
O1 O 0.42325(14) 0.60399(13) 0.1038(3) 0.0660(8) Uani 1 1 d . . . . .
O2 O 0.37123(15) 0.49839(14) 0.1214(4) 0.0763(10) Uani 1 1 d . . . . .
C8 C 0.4795(2) 0.6046(2) -0.0677(5) 0.0693(12) Uani 1 1 d . . . . .
C2 C 0.4125(2) 0.5195(2) 0.0337(5) 0.0700(12) Uani 1 1 d . . . . .
C5 C 0.4690(3) 0.5166(3) -0.1334(6) 0.0815(15) Uani 1 1 d . . . . .
C4 C 0.4272(3) 0.4897(2) -0.0434(6) 0.0803(15) Uani 1 1 d . . . . .
H4 H 0.408898 0.450425 -0.035941 0.096 Uiso 1 1 calc R U . . .
C1 C 0.4395(2) 0.5782(2) 0.0252(5) 0.0672(12) Uani 1 1 d . . . . .
C7 C 0.4936(3) 0.5722(3) -0.1461(6) 0.0792(15) Uani 1 1 d . . . . .
H7 H 0.521065 0.590073 -0.209130 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4834(3) 0.4812(3) -0.2208(7) 0.098(2) Uani 1 1 d . . . . .
H6A H 0.451994 0.459037 -0.276753 0.146 Uiso 1 1 calc R U . . .
H6B H 0.491037 0.456411 -0.169981 0.146 Uiso 1 1 calc R U . . .
H6C H 0.516178 0.505593 -0.270810 0.146 Uiso 1 1 calc R U . . .
C3 C 0.3401(3) 0.4393(2) 0.1333(7) 0.0945(19) Uani 1 1 d . . . . .
H3A H 0.328632 0.422533 0.049953 0.142 Uiso 1 1 calc R U . . .
H3B H 0.307128 0.428767 0.184913 0.142 Uiso 1 1 calc R U . . .
H3C H 0.363110 0.426201 0.173277 0.142 Uiso 1 1 calc R U . . .
N2 N 0.6544(6) 0.6904(6) -0.1715(13) 0.100(4) Uani 0.3333 1 d D U P A -1
O7 O 0.6300(6) 0.6880(7) -0.2638(16) 0.124(5) Uani 0.3333 1 d D U P A -1
O4 O 0.6434(6) 0.7027(7) -0.0742(16) 0.118(4) Uani 0.3333 1 d D U P A -1
C9 C 0.5017(2) 0.6622(2) -0.0997(5) 0.0735(13) Uani 1 1 d . . . . .
H9 H 0.525941 0.675747 -0.169808 0.088 Uiso 1 1 calc R U . . .
N1 N 0.49183(18) 0.69663(17) -0.0429(4) 0.0693(10) Uani 1 1 d . . . . .
C10 C 0.5111(2) 0.7493(2) -0.0985(5) 0.0721(13) Uani 1 1 d . . . . .
C15 C 0.4725(2) 0.7683(2) -0.1084(5) 0.0753(13) Uani 1 1 d . . . . .
C16 C 0.4126(2) 0.7330(2) -0.0663(5) 0.0762(14) Uani 1 1 d . . . . .
H16A H 0.392563 0.753249 -0.084647 0.091 Uiso 1 1 calc R U . . .
H16B H 0.394918 0.698288 -0.115790 0.091 Uiso 1 1 calc R U . . .
O3 O 0.40677(12) 0.71921(13) 0.0657(3) 0.0608(8) Uani 1 1 d . . . . .
C11 C 0.5659(2) 0.7831(3) -0.1344(6) 0.0804(15) Uani 1 1 d . . . . .
H11 H 0.591796 0.770734 -0.121931 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4904(3) 0.8191(2) -0.1703(6) 0.0838(15) Uani 1 1 d . . . . .
H14 H 0.464869 0.831584 -0.185288 0.101 Uiso 1 1 calc R U . . .
C12 C 0.5832(3) 0.8337(3) -0.1872(7) 0.0920(18) Uani 1 1 d . . . . .
H12 H 0.621167 0.856973 -0.208391 0.110 Uiso 1 1 calc R U . . .
C13 C 0.5453(3) 0.8512(3) -0.2099(6) 0.0918(18) Uani 1 1 d . . . . .
H13 H 0.556696 0.885243 -0.252513 0.110 Uiso 1 1 calc R U . . .
O6 O 0.6911(6) 0.6808(7) -0.178(2) 0.132(5) Uani 0.3333 1 d D U 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 O3 2.118(3) 2_665 ?
Co1 O3 2.118(3) 13_565 ?
Co1 O3 2.118(3) 15 ?
Co1 O3 2.118(3) . ?
Co1 O3 2.118(3) 14_455 ?
Co1 O3 2.118(3) 3_565 ?
Co2 O1 1.992(3) 14_455 ?
Co2 O1 2.039(3) . ?
Co2 O2 2.381(4) . ?
Co2 N1 2.075(4) 14_455 ?
Co2 O3 2.043(3) 14_455 ?
Co2 O3 2.186(3) 3_565 ?
O1 C1 1.321(6) . ?
O2 C2 1.364(6) . ?
O2 C3 1.431(7) . ?
C8 C1 1.394(7) . ?
C8 C7 1.421(7) . ?
C8 C9 1.441(7) . ?
C2 C4 1.369(8) . ?
C2 C1 1.421(7) . ?
C5 C4 1.402(9) . ?
C5 C7 1.349(9) . ?
C5 C6 1.548(8) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N2 O7 1.178(8) . ?
N2 O4 1.179(8) . ?
N2 O6 1.179(8) . ?
C9 H9 0.9500 . ?
C9 N1 1.274(7) . ?
N1 C10 1.416(7) . ?
C10 C15 1.418(8) . ?
C10 C11 1.388(8) . ?
C15 C16 1.520(8) . ?
C15 C14 1.405(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 O3 1.446(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(10) . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O3 83.51(11) 2_665 15 ?
O3 Co1 O3 96.48(11) 2_665 3_565 ?
O3 Co1 O3 96.48(11) 2_665 . ?
O3 Co1 O3 83.52(11) 14_455 . ?
O3 Co1 O3 83.52(11) 13_565 3_565 ?
O3 Co1 O3 83.52(11) 14_455 3_565 ?
O3 Co1 O3 180.0 2_665 14_455 ?
O3 Co1 O3 83.51(11) 2_665 13_565 ?
O3 Co1 O3 96.48(11) 15 14_455 ?
O3 Co1 O3 180.0 15 3_565 ?
O3 Co1 O3 96.49(11) 13_565 14_455 ?
O3 Co1 O3 96.48(11) 15 13_565 ?
O3 Co1 O3 180.0 13_565 . ?
O3 Co1 O3 83.52(11) 15 . ?
O3 Co1 O3 96.49(11) . 3_565 ?
O1 Co2 O1 154.80(7) 14_455 . ?
O1 Co2 O2 70.08(13) . . ?
O1 Co2 O2 95.72(13) 14_455 . ?
O1 Co2 N1 86.86(15) 14_455 14_455 ?
O1 Co2 N1 111.16(15) . 14_455 ?
O1 Co2 O3 78.67(13) . 14_455 ?
O1 Co2 O3 89.46(13) . 3_565 ?
O1 Co2 O3 119.40(13) 14_455 14_455 ?
O1 Co2 O3 76.37(13) 14_455 3_565 ?
N1 Co2 O2 83.73(16) 14_455 . ?
N1 Co2 O3 157.88(16) 14_455 3_565 ?
O3 Co2 O2 111.89(13) 3_565 . ?
O3 Co2 O2 144.46(13) 14_455 . ?
O3 Co2 N1 92.39(15) 14_455 14_455 ?
O3 Co2 O3 83.63(16) 14_455 3_565 ?
Co2 O1 Co2 104.71(14) 15 . ?
C1 O1 Co2 124.5(3) . . ?
C1 O1 Co2 130.0(3) . 15 ?
C2 O2 Co2 113.1(3) . . ?
C2 O2 C3 116.9(5) . . ?
C3 O2 Co2 128.9(4) . . ?
C1 C8 C7 119.0(5) . . ?
C1 C8 C9 122.5(4) . . ?
C7 C8 C9 117.9(5) . . ?
O2 C2 C4 126.3(5) . . ?
O2 C2 C1 112.8(4) . . ?
C4 C2 C1 120.9(5) . . ?
C4 C5 C6 118.7(6) . . ?
C7 C5 C4 119.5(5) . . ?
C7 C5 C6 121.7(6) . . ?
C2 C4 C5 120.4(5) . . ?
C2 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
O1 C1 C8 124.4(4) . . ?
O1 C1 C2 117.1(5) . . ?
C8 C1 C2 118.4(4) . . ?
C8 C7 H7 119.1 . . ?
C5 C7 C8 121.7(6) . . ?
C5 C7 H7 119.1 . . ?
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 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O7 N2 O4 121.7(17) . . ?
O7 N2 O6 118.8(19) . . ?
O4 N2 O6 119.5(19) . . ?
C8 C9 H9 116.9 . . ?
N1 C9 C8 126.3(5) . . ?
N1 C9 H9 116.9 . . ?
C9 N1 Co2 126.6(4) . 15 ?
C9 N1 C10 118.0(5) . . ?
C10 N1 Co2 115.4(3) . 15 ?
N1 C10 C15 116.9(5) . . ?
C11 C10 N1 122.4(5) . . ?
C11 C10 C15 120.6(5) . . ?
C10 C15 C16 121.9(5) . . ?
C14 C15 C10 117.1(5) . . ?
C14 C15 C16 120.7(5) . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
O3 C16 C15 113.6(4) . . ?
O3 C16 H16A 108.8 . . ?
O3 C16 H16B 108.8 . . ?
Co1 O3 Co2 92.65(12) . 2_665 ?
Co2 O3 Co1 96.85(13) 15 . ?
Co2 O3 Co2 97.96(13) 15 2_665 ?
C16 O3 Co1 128.3(3) . . ?
C16 O3 Co2 119.3(3) . 2_665 ?
C16 O3 Co2 115.5(3) . 15 ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H14 119.6 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(6) . . ?
C13 C12 H12 120.1 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13 119.9 . . ?

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
Co2 O1 C1 C8 161.9(4) . . . . ?
Co2 O1 C1 C8 -5.8(7) 15 . . . ?
Co2 O1 C1 C2 176.8(3) 15 . . . ?
Co2 O1 C1 C2 -15.5(6) . . . . ?
Co2 O2 C2 C4 -169.6(5) . . . . ?
Co2 O2 C2 C1 8.5(5) . . . . ?
Co2 N1 C10 C15 -50.6(6) 15 . . . ?
Co2 N1 C10 C11 125.1(5) 15 . . . ?
O2 C2 C4 C5 177.3(5) . . . . ?
O2 C2 C1 O1 2.5(7) . . . . ?
O2 C2 C1 C8 -175.1(4) . . . . ?
C8 C9 N1 Co2 11.0(9) . . . 15 ?
C8 C9 N1 C10 -171.2(5) . . . . ?
C4 C2 C1 O1 -179.4(5) . . . . ?
C4 C2 C1 C8 3.1(8) . . . . ?
C4 C5 C7 C8 2.0(10) . . . . ?
C1 C8 C7 C5 0.5(9) . . . . ?
C1 C8 C9 N1 6.2(9) . . . . ?
C1 C2 C4 C5 -0.6(9) . . . . ?
C7 C8 C1 O1 179.7(5) . . . . ?
C7 C8 C1 C2 -3.0(8) . . . . ?
C7 C8 C9 N1 177.3(6) . . . . ?
C7 C5 C4 C2 -2.0(9) . . . . ?
C6 C5 C4 C2 -178.6(6) . . . . ?
C6 C5 C7 C8 178.6(6) . . . . ?
C3 O2 C2 C4 -0.4(8) . . . . ?
C3 O2 C2 C1 177.6(5) . . . . ?
C9 C8 C1 O1 -9.3(8) . . . . ?
C9 C8 C1 C2 168.0(5) . . . . ?
C9 C8 C7 C5 -170.9(6) . . . . ?
C9 N1 C10 C15 131.4(6) . . . . ?
C9 N1 C10 C11 -52.9(8) . . . . ?
N1 C10 C15 C16 -2.4(8) . . . . ?
N1 C10 C15 C14 -176.3(5) . . . . ?
N1 C10 C11 C12 -179.7(5) . . . . ?
C10 C15 C16 O3 61.0(7) . . . . ?
C10 C15 C14 C13 -5.5(9) . . . . ?
C10 C11 C12 C13 -2.3(10) . . . . ?
C15 C10 C11 C12 -4.2(9) . . . . ?
C15 C16 O3 Co1 -175.0(3) . . . . ?
C15 C16 O3 Co2 64.3(5) . . . 2_665 ?
C15 C16 O3 Co2 -52.0(5) . . . 15 ?
C15 C14 C13 C12 -0.8(10) . . . . ?
C16 C15 C14 C13 -179.5(6) . . . . ?
C11 C10 C15 C16 -178.1(5) . . . . ?
C11 C10 C15 C14 8.0(8) . . . . ?
C11 C12 C13 C14 4.8(10) . . . . ?
C14 C15 C16 O3 -125.3(6) . . . . ?

_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-2_apkp994
_database_code_depnum_ccdc_archive 'CCDC 2452128'
loop_
_audit_author_name
_audit_author_address
'Anangamohan Panja'
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2025-05-18 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2024-11-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H68 Co4 N4 O16, 1.5(H2 O)'
_chemical_formula_sum            'C64 H71 Co4 N4 O17.50'
_chemical_formula_weight         1411.96
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2081(19)
_cell_length_b                   24.307(2)
_cell_length_c                   17.027(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.524(4)
_cell_angle_gamma                90
_cell_volume                     6294.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.7684
_exptl_absorpt_correction_T_min  0.6287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            117475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_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                9524
_reflns_number_total             11560
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11560
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+12.1040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H17A-H15B
 1.9 with sigma of 0.02
 Co1-H13A \\sim Co1-H13B
 with sigma of 0.02
2. Others
 Fixed Sof: O18(0.5) H18A(0.5) H18B(0.5)
3.a Free rotating group:
 O13(H13A,H13B), O17(H17A,H17B), O18(H18A,H18B)
3.b Rotating group:
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B)
3.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C64(H64A,H64B), C48(H48A,H48B), C16(H16C,H16D)
3.d Aromatic/amide H refined with riding coordinates:
 C55(H55), C57(H57), C43(H43), C52(H52), C62(H62), C27(H27), C46(H46),
 C30(H30), C25(H25), C41(H41), C9(H9), C7(H7), C23(H23), C29(H29), C59(H59),
 C28(H28), C11(H11), C20(H20), C44(H44), C4(H4), C36(H36), C61(H61), C60(H60),
 C45(H45), C14(H14), C12(H12), C13(H13), C39(H39)
3.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C35(H35A,H35B,H35C), C19(H19A,H19B,
 H19C), C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C38(H38A,H38B,
 H38C)
;
_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
Co2 Co 0.74145(3) 0.39031(2) 0.33263(3) 0.02742(11) Uani 1 1 d . . . . .
Co1 Co 0.55573(3) 0.32561(2) 0.32999(3) 0.02882(11) Uani 1 1 d D . . . .
Co3 Co 0.68832(3) 0.31629(2) 0.47219(3) 0.02880(11) Uani 1 1 d . . . . .
Co4 Co 0.72998(3) 0.26382(2) 0.30324(3) 0.03472(13) Uani 1 1 d . . . . .
O10 O 0.63575(13) 0.38000(9) 0.40206(12) 0.0265(5) Uani 1 1 d . . . . .
O11 O 0.63154(14) 0.26622(9) 0.39277(13) 0.0301(5) Uani 1 1 d . . . . .
O12 O 0.78559(13) 0.31510(9) 0.38307(13) 0.0281(5) Uani 1 1 d . . . . .
O9 O 0.66341(14) 0.33372(10) 0.26406(13) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.83231(15) 0.39430(10) 0.25120(15) 0.0392(6) Uani 1 1 d . . . . .
O7 O 0.65773(14) 0.20961(10) 0.24285(15) 0.0366(6) Uani 1 1 d . . . . .
O1 O 0.45804(15) 0.32334(10) 0.40377(14) 0.0380(6) Uani 1 1 d . . . . .
O5 O 0.75310(16) 0.36666(9) 0.54320(13) 0.0347(5) Uani 1 1 d . . . . .
O14 O 0.81932(17) 0.43089(10) 0.43098(15) 0.0399(6) Uani 1 1 d . . . . .
H14A H 0.805316 0.415876 0.475535 0.060 Uiso 1 1 d R U . . .
H14B H 0.874863 0.423390 0.425519 0.060 Uiso 1 1 d R U . . .
O8 O 0.54826(16) 0.16178(11) 0.14377(16) 0.0467(7) Uani 1 1 d . . . . .
O6 O 0.78678(18) 0.45722(10) 0.62082(15) 0.0452(6) Uani 1 1 d . . . . .
O13 O 0.50201(16) 0.25563(11) 0.26044(18) 0.0480(7) Uani 1 1 d G . . . .
H13A H 0.534492 0.230135 0.239730 0.072 Uiso 1 1 d DG U . . .
H13B H 0.450727 0.240286 0.265926 0.072 Uiso 1 1 d DG U . . .
N1 N 0.48176(17) 0.37511(12) 0.25125(17) 0.0332(6) Uani 1 1 d . . . . .
O15 O 0.55093(18) 0.32222(10) 0.53987(15) 0.0431(6) Uani 1 1 d . . . . .
H15A H 0.508002 0.322750 0.505768 0.065 Uiso 1 1 d R U . . .
H15B H 0.542613 0.292180 0.566679 0.065 Uiso 1 1 d DR U . . .
N4 N 0.82487(17) 0.20440(11) 0.31668(16) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.70503(17) 0.47113(11) 0.30448(16) 0.0303(6) Uani 1 1 d . . . . .
O2 O 0.35233(19) 0.26768(13) 0.49126(18) 0.0562(8) Uani 1 1 d . . . . .
N3 N 0.71412(19) 0.25250(12) 0.54989(17) 0.0344(6) Uani 1 1 d . . . . .
O4 O 0.9718(2) 0.37891(13) 0.16802(19) 0.0621(8) Uani 1 1 d . . . . .
O16 O 0.83078(19) 0.29119(13) 0.21115(18) 0.0575(8) Uani 1 1 d . . . . .
H16A H 0.844899 0.325468 0.219264 0.086 Uiso 1 1 d R U . . .
H16B H 0.879735 0.273120 0.218457 0.086 Uiso 1 1 d R U . . .
C58 C 0.8865(2) 0.20362(13) 0.3809(2) 0.0308(7) Uani 1 1 d . . . . .
C50 C 0.6359(2) 0.15023(14) 0.1353(2) 0.0349(8) Uani 1 1 d . . . . .
C31 C 0.5698(2) 0.47133(13) 0.3816(2) 0.0306(7) Uani 1 1 d . . . . .
C49 C 0.6912(2) 0.17548(13) 0.19262(19) 0.0301(7) Uani 1 1 d . . . . .
C63 C 0.9069(2) 0.25201(14) 0.4218(2) 0.0317(7) Uani 1 1 d . . . . .
C26 C 0.6198(2) 0.49272(13) 0.3201(2) 0.0300(7) Uani 1 1 d . . . . .
C32 C 0.6021(2) 0.42816(13) 0.43861(19) 0.0305(7) Uani 1 1 d . . . . .
H32A H 0.648875 0.444419 0.472124 0.037 Uiso 1 1 calc R U . . .
H32B H 0.553009 0.417509 0.473217 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6619(2) 0.17954(14) 0.4618(2) 0.0362(8) Uani 1 1 d . . . . .
C55 C 0.8138(2) 0.12888(14) 0.1299(2) 0.0354(8) Uani 1 1 d . . . . .
H55 H 0.875164 0.121738 0.127845 0.042 Uiso 1 1 calc R U . . .
C57 C 0.8403(2) 0.17312(13) 0.2567(2) 0.0314(7) Uani 1 1 d . . . . .
H57 H 0.896588 0.156244 0.255030 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3756(2) 0.32223(15) 0.3811(2) 0.0370(8) Uani 1 1 d . . . . .
C10 C 0.5197(2) 0.40688(15) 0.1896(2) 0.0358(8) Uani 1 1 d . . . . .
C17 C 0.8756(2) 0.43844(16) 0.2309(2) 0.0370(8) Uani 1 1 d . . . . .
C42 C 0.7166(2) 0.19658(14) 0.5245(2) 0.0359(8) Uani 1 1 d . . . . .
C43 C 0.7751(3) 0.15950(16) 0.5593(2) 0.0448(9) Uani 1 1 d . . . . .
H43 H 0.813380 0.171534 0.600237 0.054 Uiso 1 1 calc R U . . .
C56 C 0.7813(2) 0.16117(13) 0.19213(19) 0.0297(7) Uani 1 1 d . . . . .
C52 C 0.6695(2) 0.11743(15) 0.0773(2) 0.0391(8) Uani 1 1 d . . . . .
H52 H 0.630797 0.101175 0.039870 0.047 Uiso 1 1 calc R U . . .
C62 C 0.9643(3) 0.24788(16) 0.4854(2) 0.0439(9) Uani 1 1 d . . . . .
H62 H 0.978563 0.280132 0.514331 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5842(2) 0.53368(14) 0.2720(2) 0.0365(8) Uani 1 1 d . . . . .
H27 H 0.616967 0.546731 0.228600 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6677(3) 0.12511(15) 0.4380(2) 0.0426(9) Uani 1 1 d . . . . .
H46 H 0.631712 0.112843 0.395551 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4867(2) 0.49383(14) 0.3939(2) 0.0368(8) Uani 1 1 d . . . . .
H30 H 0.451760 0.479702 0.435272 0.044 Uiso 1 1 calc R U . . .
C64 C 0.8774(2) 0.30904(13) 0.3964(2) 0.0329(7) Uani 1 1 d . . . . .
H64A H 0.895879 0.335718 0.437264 0.040 Uiso 1 1 calc R U . . .
H64B H 0.908451 0.318775 0.347472 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7638(2) 0.50537(14) 0.2792(2) 0.0344(7) Uani 1 1 d . . . . .
H25 H 0.749028 0.543300 0.281777 0.041 Uiso 1 1 calc R U . . .
C41 C 0.7198(2) 0.26242(15) 0.6246(2) 0.0389(8) Uani 1 1 d . . . . .
H41 H 0.719011 0.231376 0.658519 0.047 Uiso 1 1 calc R U . . .
C53 C 0.7603(2) 0.10748(15) 0.0725(2) 0.0375(8) Uani 1 1 d . . . . .
C33 C 0.7472(2) 0.36413(14) 0.6198(2) 0.0342(8) Uani 1 1 d . . . . .
C9 C 0.3967(2) 0.37299(14) 0.2539(2) 0.0364(8) Uani 1 1 d . . . . .
H9 H 0.366140 0.391118 0.212492 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2508(2) 0.34768(17) 0.2966(2) 0.0448(9) Uani 1 1 d . . . . .
H7 H 0.229124 0.365613 0.250741 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8485(2) 0.49239(15) 0.2476(2) 0.0364(8) Uani 1 1 d . . . . .
C23 C 0.9024(2) 0.53761(17) 0.2256(2) 0.0438(9) Uani 1 1 d . . . . .
H23 H 0.884234 0.573777 0.239026 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3431(2) 0.34681(15) 0.3114(2) 0.0376(8) Uani 1 1 d . . . . .
C34 C 0.7620(2) 0.41264(15) 0.6647(2) 0.0382(8) Uani 1 1 d . . . . .
C29 C 0.4535(2) 0.53604(15) 0.3480(2) 0.0419(9) Uani 1 1 d . . . . .
H29 H 0.397478 0.551359 0.358950 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6014(2) 0.39133(16) 0.1591(2) 0.0394(8) Uani 1 1 d . . . . .
C18 C 0.9542(3) 0.43262(17) 0.1863(2) 0.0466(9) Uani 1 1 d . . . . .
C59 C 0.9227(2) 0.15356(15) 0.4051(2) 0.0410(8) Uani 1 1 d . . . . .
H59 H 0.907265 0.120719 0.378014 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3140(2) 0.29427(16) 0.4290(2) 0.0441(9) Uani 1 1 d . . . . .
C28 C 0.5020(2) 0.55563(15) 0.2865(2) 0.0416(9) Uani 1 1 d . . . . .
H28 H 0.479214 0.584152 0.254071 0.050 Uiso 1 1 calc R U . . .
C40 C 0.7273(2) 0.31555(15) 0.6618(2) 0.0382(8) Uani 1 1 d . . . . .
C48 C 0.5944(2) 0.21683(14) 0.4235(2) 0.0398(8) Uani 1 1 d . . . . .
H48A H 0.564801 0.196586 0.380275 0.048 Uiso 1 1 calc R U . . .
H48B H 0.549286 0.226550 0.462619 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4784(3) 0.45444(16) 0.1610(2) 0.0466(9) Uani 1 1 d . . . . .
H11 H 0.423399 0.465135 0.182139 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0036(3) 0.47758(19) 0.1657(3) 0.0542(11) Uani 1 1 d . . . . .
H20 H 1.055957 0.472226 0.136674 0.065 Uiso 1 1 calc R U . . .
C44 C 0.7776(3) 0.10530(17) 0.5347(3) 0.0542(11) Uani 1 1 d . . . . .
H44 H 0.816314 0.080010 0.559825 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6490(2) 0.33936(16) 0.1816(2) 0.0398(8) Uani 1 1 d . . . . .
H16C H 0.614426 0.307431 0.162570 0.048 Uiso 1 1 calc R U . . .
H16D H 0.706479 0.338635 0.154807 0.048 Uiso 1 1 calc R U . . .
C21 C 0.9788(2) 0.53095(18) 0.1862(3) 0.0494(10) Uani 1 1 d . . . . .
C4 C 0.2250(3) 0.29585(18) 0.4120(3) 0.0542(11) Uani 1 1 d . . . . .
H4 H 0.184904 0.277774 0.445870 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7485(3) 0.41330(17) 0.7449(2) 0.0469(9) Uani 1 1 d . . . . .
H36 H 0.755444 0.446887 0.772779 0.056 Uiso 1 1 calc R U . . .
C5 C 0.1931(3) 0.32369(19) 0.3458(3) 0.0544(11) Uani 1 1 d . . . . .
C61 C 1.0014(3) 0.19851(17) 0.5078(3) 0.0553(11) Uani 1 1 d . . . . .
H61 H 1.041287 0.197188 0.551023 0.066 Uiso 1 1 calc R U . . .
C60 C 0.9805(3) 0.15130(17) 0.4677(3) 0.0529(11) Uani 1 1 d . . . . .
H60 H 1.005812 0.117185 0.483064 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7243(3) 0.08796(17) 0.4741(3) 0.0524(10) Uani 1 1 d . . . . .
H45 H 0.726168 0.050774 0.457040 0.063 Uiso 1 1 calc R U . . .
C14 C 0.6386(3) 0.42514(19) 0.1015(2) 0.0518(11) Uani 1 1 d . . . . .
H14 H 0.694784 0.415942 0.081343 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5157(3) 0.48604(18) 0.1031(3) 0.0562(12) Uani 1 1 d . . . . .
H12 H 0.485994 0.517744 0.083870 0.067 Uiso 1 1 calc R U . . .
C54 C 0.7964(3) 0.07312(17) 0.0069(2) 0.0496(10) Uani 1 1 d . . . . .
H54A H 0.860586 0.071395 0.011521 0.074 Uiso 1 1 calc R U . . .
H54B H 0.780028 0.089709 -0.043666 0.074 Uiso 1 1 calc R U . . .
H54C H 0.771990 0.035873 0.009892 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5960(3) 0.47157(19) 0.0732(3) 0.0600(13) Uani 1 1 d . . . . .
H13 H 0.622197 0.493268 0.033351 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7171(3) 0.31756(18) 0.7445(2) 0.0493(10) Uani 1 1 d . . . . .
H39 H 0.704481 0.284566 0.772065 0.059 Uiso 1 1 calc R U . . .
C51 C 0.4873(3) 0.12357(18) 0.1101(3) 0.0556(11) Uani 1 1 d . . . . .
H51A H 0.490953 0.125102 0.052729 0.083 Uiso 1 1 calc R U . . .
H51B H 0.427589 0.133067 0.126384 0.083 Uiso 1 1 calc R U . . .
H51C H 0.501690 0.086326 0.128166 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7251(3) 0.36595(19) 0.7858(2) 0.0518(10) Uani 1 1 d . . . . .
C35 C 0.8100(4) 0.50598(18) 0.6625(3) 0.0686(14) Uani 1 1 d . . . . .
H35A H 0.833894 0.533079 0.625799 0.103 Uiso 1 1 calc R U . . .
H35B H 0.854426 0.497237 0.702643 0.103 Uiso 1 1 calc R U . . .
H35C H 0.757681 0.521176 0.687718 0.103 Uiso 1 1 calc R U . . .
C19 C 1.0408(4) 0.3687(3) 0.1142(4) 0.098(2) Uani 1 1 d . . . . .
H19A H 1.030088 0.389742 0.065869 0.147 Uiso 1 1 calc R U . . .
H19B H 1.042818 0.329397 0.101797 0.147 Uiso 1 1 calc R U . . .
H19C H 1.096936 0.380108 0.137688 0.147 Uiso 1 1 calc R U . . .
C22 C 1.0357(3) 0.5797(2) 0.1625(3) 0.0707(15) Uani 1 1 d . . . . .
H22A H 1.036008 0.582938 0.105179 0.106 Uiso 1 1 calc R U . . .
H22B H 1.095910 0.574127 0.181912 0.106 Uiso 1 1 calc R U . . .
H22C H 1.011727 0.613528 0.185331 0.106 Uiso 1 1 calc R U . . .
C6 C 0.0943(3) 0.3261(3) 0.3322(4) 0.0810(17) Uani 1 1 d . . . . .
H6A H 0.067603 0.350013 0.371726 0.121 Uiso 1 1 calc R U . . .
H6B H 0.069558 0.288969 0.336577 0.121 Uiso 1 1 calc R U . . .
H6C H 0.081975 0.340740 0.279683 0.121 Uiso 1 1 calc R U . . .
C3 C 0.2968(4) 0.2371(2) 0.5387(3) 0.0752(16) Uani 1 1 d . . . . .
H3A H 0.266436 0.209253 0.506828 0.113 Uiso 1 1 calc R U . . .
H3B H 0.253443 0.261478 0.562763 0.113 Uiso 1 1 calc R U . . .
H3C H 0.331462 0.218848 0.579974 0.113 Uiso 1 1 calc R U . . .
C38 C 0.7112(4) 0.3685(3) 0.8734(3) 0.0830(17) Uani 1 1 d . . . . .
H38A H 0.768345 0.370117 0.900392 0.125 Uiso 1 1 calc R U . . .
H38B H 0.679375 0.335553 0.890455 0.125 Uiso 1 1 calc R U . . .
H38C H 0.676883 0.401309 0.886304 0.125 Uiso 1 1 calc R U . . .
O17 O 0.4962(3) 0.26374(17) 0.6770(3) 0.0873(12) Uani 1 1 d G . . . .
H17A H 0.498038 0.299100 0.669455 0.131 Uiso 1 1 d DG U . . .
H17B H 0.541407 0.256854 0.707064 0.131 Uiso 1 1 d G U . . .
O18 O 0.9903(6) 0.4639(5) 0.4321(7) 0.129(4) Uani 0.5 1 d G . P . .
H18A H 0.938033 0.476811 0.441081 0.193 Uiso 0.5 1 d G U P . .
H18B H 1.022409 0.476240 0.470869 0.193 Uiso 0.5 1 d G U 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
Co2 O10 2.020(2) . ?
Co2 O12 2.126(2) . ?
Co2 O9 2.154(2) . ?
Co2 O3 1.969(2) . ?
Co2 O14 2.268(2) . ?
Co2 N2 2.096(3) . ?
Co1 O10 2.170(2) . ?
Co1 O11 2.129(2) . ?
Co1 O9 2.004(2) . ?
Co1 O1 1.955(2) . ?
Co1 O13 2.224(3) . ?
Co1 N1 2.117(3) . ?
Co3 O10 2.109(2) . ?
Co3 O11 2.009(2) . ?
Co3 O12 2.129(2) . ?
Co3 O5 1.977(2) . ?
Co3 O15 2.400(3) . ?
Co3 N3 2.073(3) . ?
Co4 O11 2.147(2) . ?
Co4 O12 2.024(2) . ?
Co4 O9 2.084(2) . ?
Co4 O7 1.995(2) . ?
Co4 N4 2.053(3) . ?
Co4 O16 2.301(3) . ?
O10 C32 1.423(4) . ?
O11 C48 1.428(4) . ?
O12 C64 1.420(4) . ?
O9 C16 1.426(4) . ?
O3 C17 1.307(4) . ?
O7 C49 1.298(4) . ?
O1 C1 1.309(4) . ?
O5 C33 1.310(4) . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8700 . ?
O8 C50 1.372(4) . ?
O8 C51 1.428(4) . ?
O6 C34 1.371(4) . ?
O6 C35 1.424(5) . ?
O13 H13A 0.8693 . ?
O13 H13B 0.8703 . ?
N1 C10 1.429(5) . ?
N1 C9 1.296(4) . ?
O15 H15A 0.8699 . ?
O15 H15B 0.8709 . ?
N4 C58 1.434(4) . ?
N4 C57 1.297(4) . ?
N2 C26 1.426(4) . ?
N2 C25 1.297(4) . ?
O2 C2 1.368(5) . ?
O2 C3 1.390(5) . ?
N3 C42 1.427(4) . ?
N3 C41 1.298(5) . ?
O4 C18 1.369(5) . ?
O4 C19 1.422(5) . ?
O16 H16A 0.8712 . ?
O16 H16B 0.8723 . ?
C58 C63 1.400(5) . ?
C58 C59 1.396(5) . ?
C50 C49 1.422(5) . ?
C50 C52 1.370(5) . ?
C31 C26 1.400(5) . ?
C31 C32 1.508(4) . ?
C31 C30 1.394(5) . ?
C49 C56 1.414(4) . ?
C63 C62 1.388(5) . ?
C63 C64 1.519(4) . ?
C26 C27 1.395(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C47 C42 1.411(5) . ?
C47 C46 1.387(5) . ?
C47 C48 1.512(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.411(5) . ?
C55 C53 1.369(5) . ?
C57 H57 0.9500 . ?
C57 C56 1.442(5) . ?
C1 C8 1.413(5) . ?
C1 C2 1.420(5) . ?
C10 C15 1.403(5) . ?
C10 C11 1.401(5) . ?
C17 C24 1.405(5) . ?
C17 C18 1.430(5) . ?
C42 C43 1.394(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.406(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.378(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C24 1.436(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.442(5) . ?
C53 C54 1.503(5) . ?
C33 C34 1.423(5) . ?
C33 C40 1.414(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.429(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.425(5) . ?
C7 C5 1.351(6) . ?
C24 C23 1.423(5) . ?
C23 H23 0.9500 . ?
C23 C21 1.357(6) . ?
C34 C36 1.382(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.371(6) . ?
C15 C16 1.503(5) . ?
C15 C14 1.402(5) . ?
C18 C20 1.373(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(5) . ?
C2 C4 1.383(6) . ?
C28 H28 0.9500 . ?
C40 C39 1.419(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(6) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C21 C22 1.524(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(6) . ?
C5 C6 1.519(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.371(6) . ?
C60 H60 0.9500 . ?
C45 H45 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C13 H13 0.9500 . ?
C39 H39 0.9500 . ?
C39 C37 1.376(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C37 C38 1.510(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O17 H17A 0.8693 . ?
O17 H17B 0.8698 . ?
O18 H18A 0.8697 . ?
O18 H18B 0.8700 . ?

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
O10 Co2 O12 84.66(8) . . ?
O10 Co2 O9 78.49(9) . . ?
O10 Co2 O14 91.99(9) . . ?
O10 Co2 N2 92.29(10) . . ?
O12 Co2 O9 80.81(8) . . ?
O12 Co2 O14 85.11(8) . . ?
O9 Co2 O14 163.64(9) . . ?
O3 Co2 O10 170.34(10) . . ?
O3 Co2 O12 96.08(9) . . ?
O3 Co2 O9 92.10(10) . . ?
O3 Co2 O14 97.67(10) . . ?
O3 Co2 N2 88.77(10) . . ?
N2 Co2 O12 168.63(10) . . ?
N2 Co2 O9 109.36(10) . . ?
N2 Co2 O14 84.04(10) . . ?
O10 Co1 O13 165.62(9) . . ?
O11 Co1 O10 80.26(8) . . ?
O11 Co1 O13 86.75(10) . . ?
O9 Co1 O10 78.45(8) . . ?
O9 Co1 O11 84.62(9) . . ?
O9 Co1 O13 94.30(10) . . ?
O9 Co1 N1 91.23(10) . . ?
O1 Co1 O10 94.56(9) . . ?
O1 Co1 O11 93.98(10) . . ?
O1 Co1 O9 173.00(10) . . ?
O1 Co1 O13 92.46(10) . . ?
O1 Co1 N1 91.18(11) . . ?
N1 Co1 O10 107.69(9) . . ?
N1 Co1 O11 170.16(10) . . ?
N1 Co1 O13 84.67(11) . . ?
O10 Co3 O12 82.45(8) . . ?
O10 Co3 O15 84.30(8) . . ?
O11 Co3 O10 84.56(9) . . ?
O11 Co3 O12 79.00(9) . . ?
O11 Co3 O15 89.36(9) . . ?
O11 Co3 N3 93.11(10) . . ?
O12 Co3 O15 163.10(9) . . ?
O5 Co3 O10 94.34(9) . . ?
O5 Co3 O11 174.64(10) . . ?
O5 Co3 O12 95.66(9) . . ?
O5 Co3 O15 95.76(10) . . ?
O5 Co3 N3 89.00(10) . . ?
N3 Co3 O10 168.29(10) . . ?
N3 Co3 O12 108.42(10) . . ?
N3 Co3 O15 84.20(10) . . ?
O11 Co4 O16 161.64(10) . . ?
O12 Co4 O11 78.24(9) . . ?
O12 Co4 O9 84.93(8) . . ?
O12 Co4 N4 93.98(9) . . ?
O12 Co4 O16 90.16(10) . . ?
O9 Co4 O11 82.26(9) . . ?
O9 Co4 O16 82.58(10) . . ?
O7 Co4 O11 89.98(9) . . ?
O7 Co4 O12 167.90(10) . . ?
O7 Co4 O9 96.31(9) . . ?
O7 Co4 N4 88.62(10) . . ?
O7 Co4 O16 101.94(11) . . ?
N4 Co4 O11 115.72(10) . . ?
N4 Co4 O9 161.45(10) . . ?
N4 Co4 O16 78.89(11) . . ?
Co2 O10 Co1 100.95(9) . . ?
Co2 O10 Co3 97.06(9) . . ?
Co3 O10 Co1 94.63(8) . . ?
C32 O10 Co2 116.43(18) . . ?
C32 O10 Co1 123.13(18) . . ?
C32 O10 Co3 119.50(18) . . ?
Co1 O11 Co4 92.29(9) . . ?
Co3 O11 Co1 98.90(9) . . ?
Co3 O11 Co4 101.32(9) . . ?
C48 O11 Co1 122.68(19) . . ?
C48 O11 Co3 115.6(2) . . ?
C48 O11 Co4 121.2(2) . . ?
Co2 O12 Co3 93.29(8) . . ?
Co4 O12 Co2 97.45(9) . . ?
Co4 O12 Co3 101.43(9) . . ?
C64 O12 Co2 117.40(18) . . ?
C64 O12 Co3 125.2(2) . . ?
C64 O12 Co4 116.59(19) . . ?
Co1 O9 Co2 102.02(10) . . ?
Co1 O9 Co4 97.91(10) . . ?
Co4 O9 Co2 94.79(9) . . ?
C16 O9 Co2 123.5(2) . . ?
C16 O9 Co1 116.23(19) . . ?
C16 O9 Co4 117.6(2) . . ?
C17 O3 Co2 125.8(2) . . ?
C49 O7 Co4 123.0(2) . . ?
C1 O1 Co1 122.9(2) . . ?
C33 O5 Co3 122.8(2) . . ?
Co2 O14 H14A 109.3 . . ?
Co2 O14 H14B 109.3 . . ?
H14A O14 H14B 104.5 . . ?
C50 O8 C51 116.9(3) . . ?
C34 O6 C35 117.0(3) . . ?
Co1 O13 H13A 123.6 . . ?
Co1 O13 H13B 126.6 . . ?
H13A O13 H13B 104.5 . . ?
C10 N1 Co1 123.8(2) . . ?
C9 N1 Co1 118.7(3) . . ?
C9 N1 C10 117.2(3) . . ?
Co3 O15 H15A 109.4 . . ?
Co3 O15 H15B 109.4 . . ?
H15A O15 H15B 104.5 . . ?
C58 N4 Co4 123.2(2) . . ?
C57 N4 Co4 117.2(2) . . ?
C57 N4 C58 118.1(3) . . ?
C26 N2 Co2 122.8(2) . . ?
C25 N2 Co2 119.7(2) . . ?
C25 N2 C26 117.1(3) . . ?
C2 O2 C3 116.6(4) . . ?
C42 N3 Co3 121.6(2) . . ?
C41 N3 Co3 119.8(2) . . ?
C41 N3 C42 118.2(3) . . ?
C18 O4 C19 117.3(4) . . ?
Co4 O16 H16A 109.5 . . ?
Co4 O16 H16B 109.3 . . ?
H16A O16 H16B 104.5 . . ?
C63 C58 N4 120.6(3) . . ?
C59 C58 N4 119.3(3) . . ?
C59 C58 C63 120.1(3) . . ?
O8 C50 C49 114.1(3) . . ?
C52 C50 O8 124.3(3) . . ?
C52 C50 C49 121.6(3) . . ?
C26 C31 C32 124.3(3) . . ?
C30 C31 C26 117.8(3) . . ?
C30 C31 C32 117.8(3) . . ?
O7 C49 C50 119.7(3) . . ?
O7 C49 C56 123.1(3) . . ?
C56 C49 C50 117.1(3) . . ?
C58 C63 C64 124.2(3) . . ?
C62 C63 C58 117.5(3) . . ?
C62 C63 C64 118.0(3) . . ?
C31 C26 N2 120.3(3) . . ?
C27 C26 N2 120.1(3) . . ?
C27 C26 C31 119.6(3) . . ?
O10 C32 C31 114.0(3) . . ?
O10 C32 H32A 108.7 . . ?
O10 C32 H32B 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C42 C47 C48 122.9(3) . . ?
C46 C47 C42 117.6(3) . . ?
C46 C47 C48 119.4(3) . . ?
C56 C55 H55 118.8 . . ?
C53 C55 H55 118.8 . . ?
C53 C55 C56 122.5(3) . . ?
N4 C57 H57 116.5 . . ?
N4 C57 C56 127.1(3) . . ?
C56 C57 H57 116.5 . . ?
O1 C1 C8 124.4(3) . . ?
O1 C1 C2 118.4(3) . . ?
C8 C1 C2 117.2(3) . . ?
C15 C10 N1 119.4(3) . . ?
C11 C10 N1 121.2(3) . . ?
C11 C10 C15 119.3(4) . . ?
O3 C17 C24 124.3(3) . . ?
O3 C17 C18 119.0(3) . . ?
C24 C17 C18 116.6(3) . . ?
C47 C42 N3 119.5(3) . . ?
C43 C42 N3 120.4(3) . . ?
C43 C42 C47 120.1(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C49 C56 C57 122.9(3) . . ?
C55 C56 C49 119.2(3) . . ?
C55 C56 C57 117.6(3) . . ?
C50 C52 H52 119.5 . . ?
C50 C52 C53 121.0(3) . . ?
C53 C52 H52 119.5 . . ?
C63 C62 H62 118.9 . . ?
C61 C62 C63 122.1(4) . . ?
C61 C62 H62 118.9 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.4 . . ?
C47 C46 H46 118.9 . . ?
C47 C46 C45 122.1(4) . . ?
C45 C46 H46 118.9 . . ?
C31 C30 H30 118.9 . . ?
C29 C30 C31 122.2(3) . . ?
C29 C30 H30 118.9 . . ?
O12 C64 C63 115.3(3) . . ?
O12 C64 H64A 108.4 . . ?
O12 C64 H64B 108.4 . . ?
C63 C64 H64A 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.5 . . ?
N2 C25 H25 116.3 . . ?
N2 C25 C24 127.3(3) . . ?
C24 C25 H25 116.3 . . ?
N3 C41 H41 116.5 . . ?
N3 C41 C40 126.9(3) . . ?
C40 C41 H41 116.5 . . ?
C55 C53 C52 118.1(3) . . ?
C55 C53 C54 121.6(3) . . ?
C52 C53 C54 120.3(3) . . ?
O5 C33 C34 119.0(3) . . ?
O5 C33 C40 124.0(3) . . ?
C40 C33 C34 117.0(3) . . ?
N1 C9 H9 115.9 . . ?
N1 C9 C8 128.2(3) . . ?
C8 C9 H9 115.9 . . ?
C8 C7 H7 119.1 . . ?
C5 C7 H7 119.1 . . ?
C5 C7 C8 121.9(4) . . ?
C17 C24 C25 123.1(3) . . ?
C17 C24 C23 119.8(3) . . ?
C23 C24 C25 116.7(3) . . ?
C24 C23 H23 118.8 . . ?
C21 C23 C24 122.4(4) . . ?
C21 C23 H23 118.8 . . ?
C1 C8 C9 124.5(3) . . ?
C1 C8 C7 119.4(4) . . ?
C7 C8 C9 116.1(3) . . ?
O6 C34 C33 113.9(3) . . ?
O6 C34 C36 125.0(3) . . ?
C36 C34 C33 121.1(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C10 C15 C16 123.9(3) . . ?
C14 C15 C10 117.7(4) . . ?
C14 C15 C16 118.3(4) . . ?
O4 C18 C17 112.4(3) . . ?
O4 C18 C20 126.4(4) . . ?
C20 C18 C17 121.3(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.7(3) . . ?
C60 C59 H59 119.7 . . ?
O2 C2 C1 113.2(3) . . ?
O2 C2 C4 125.7(4) . . ?
C4 C2 C1 121.1(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
C33 C40 C41 122.9(3) . . ?
C33 C40 C39 119.9(3) . . ?
C39 C40 C41 117.2(3) . . ?
O11 C48 C47 113.1(3) . . ?
O11 C48 H48A 109.0 . . ?
O11 C48 H48B 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C18 C20 H20 119.1 . . ?
C18 C20 C21 121.8(4) . . ?
C21 C20 H20 119.1 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
O9 C16 C15 113.6(3) . . ?
O9 C16 H16C 108.8 . . ?
O9 C16 H16D 108.8 . . ?
C15 C16 H16C 108.8 . . ?
C15 C16 H16D 108.8 . . ?
H16C C16 H16D 107.7 . . ?
C23 C21 C20 118.0(4) . . ?
C23 C21 C22 121.9(4) . . ?
C20 C21 C22 120.1(4) . . ?
C2 C4 H4 119.5 . . ?
C2 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C34 C36 H36 119.2 . . ?
C34 C36 C37 121.7(4) . . ?
C37 C36 H36 119.2 . . ?
C7 C5 C4 119.1(4) . . ?
C7 C5 C6 122.4(5) . . ?
C4 C5 C6 118.5(4) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61 120.1 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.7(3) . . ?
C61 C60 H60 120.1 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 122.0(4) . . ?
C13 C14 H14 119.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C40 C39 H39 119.1 . . ?
C37 C39 C40 121.8(4) . . ?
C37 C39 H39 119.1 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C36 C37 C38 120.0(4) . . ?
C39 C37 C36 118.2(4) . . ?
C39 C37 C38 121.8(4) . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H17A O17 H17B 104.5 . . ?
H18A O18 H18B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 O10 C32 C31 61.7(3) . . . . ?
Co2 O12 C64 C63 -171.9(2) . . . . ?
Co2 O9 C16 C15 -62.0(3) . . . . ?
Co2 O3 C17 C24 -18.4(5) . . . . ?
Co2 O3 C17 C18 163.9(3) . . . . ?
Co2 N2 C26 C31 26.9(4) . . . . ?
Co2 N2 C26 C27 -150.4(3) . . . . ?
Co2 N2 C25 C24 17.8(5) . . . . ?
Co1 O10 C32 C31 -63.6(3) . . . . ?
Co1 O11 C48 C47 176.7(2) . . . . ?
Co1 O9 C16 C15 65.1(3) . . . . ?
Co1 O1 C1 C8 -30.6(5) . . . . ?
Co1 O1 C1 C2 149.0(3) . . . . ?
Co1 N1 C10 C15 24.4(4) . . . . ?
Co1 N1 C10 C11 -153.2(3) . . . . ?
Co1 N1 C9 C8 9.7(5) . . . . ?
Co3 O10 C32 C31 177.8(2) . . . . ?
Co3 O11 C48 C47 -62.5(3) . . . . ?
Co3 O12 C64 C63 71.7(3) . . . . ?
Co3 O5 C33 C34 -153.0(2) . . . . ?
Co3 O5 C33 C40 27.4(4) . . . . ?
Co3 N3 C42 C47 -32.0(4) . . . . ?
Co3 N3 C42 C43 145.5(3) . . . . ?
Co3 N3 C41 C40 -13.1(5) . . . . ?
Co4 O11 C48 C47 60.4(4) . . . . ?
Co4 O12 C64 C63 -56.9(3) . . . . ?
Co4 O9 C16 C15 -179.4(2) . . . . ?
Co4 O7 C49 C50 -160.9(2) . . . . ?
Co4 O7 C49 C56 19.8(4) . . . . ?
Co4 N4 C58 C63 -23.2(4) . . . . ?
Co4 N4 C58 C59 153.5(3) . . . . ?
Co4 N4 C57 C56 -23.6(4) . . . . ?
O3 C17 C24 C25 -9.3(6) . . . . ?
O3 C17 C24 C23 177.4(3) . . . . ?
O3 C17 C18 O4 2.4(5) . . . . ?
O3 C17 C18 C20 -177.9(4) . . . . ?
O7 C49 C56 C55 -172.6(3) . . . . ?
O7 C49 C56 C57 14.1(5) . . . . ?
O1 C1 C8 C9 4.3(6) . . . . ?
O1 C1 C8 C7 -173.9(3) . . . . ?
O1 C1 C2 O2 -5.1(5) . . . . ?
O1 C1 C2 C4 174.1(3) . . . . ?
O5 C33 C34 O6 -3.7(5) . . . . ?
O5 C33 C34 C36 173.9(3) . . . . ?
O5 C33 C40 C41 6.2(6) . . . . ?
O5 C33 C40 C39 -176.2(3) . . . . ?
O8 C50 C49 O7 -5.3(5) . . . . ?
O8 C50 C49 C56 174.0(3) . . . . ?
O8 C50 C52 C53 -179.9(3) . . . . ?
O6 C34 C36 C37 -178.7(4) . . . . ?
N1 C10 C15 C16 6.3(5) . . . . ?
N1 C10 C15 C14 -176.7(3) . . . . ?
N1 C10 C11 C12 178.3(3) . . . . ?
N1 C9 C8 C1 6.1(6) . . . . ?
N1 C9 C8 C7 -175.6(3) . . . . ?
N4 C58 C63 C62 177.4(3) . . . . ?
N4 C58 C63 C64 -8.8(5) . . . . ?
N4 C58 C59 C60 -178.5(4) . . . . ?
N4 C57 C56 C49 -10.9(5) . . . . ?
N4 C57 C56 C55 175.7(3) . . . . ?
N2 C26 C27 C28 -179.3(3) . . . . ?
N2 C25 C24 C17 8.1(6) . . . . ?
N2 C25 C24 C23 -178.3(3) . . . . ?
O2 C2 C4 C5 -179.0(4) . . . . ?
N3 C42 C43 C44 -179.9(4) . . . . ?
N3 C41 C40 C33 -13.2(6) . . . . ?
N3 C41 C40 C39 169.2(4) . . . . ?
O4 C18 C20 C21 178.8(4) . . . . ?
C58 N4 C57 C56 169.7(3) . . . . ?
C58 C63 C62 C61 0.7(6) . . . . ?
C58 C63 C64 O12 53.5(5) . . . . ?
C58 C59 C60 C61 1.4(7) . . . . ?
C50 C49 C56 C55 8.1(5) . . . . ?
C50 C49 C56 C57 -165.2(3) . . . . ?
C50 C52 C53 C55 3.7(5) . . . . ?
C50 C52 C53 C54 -177.7(4) . . . . ?
C31 C26 C27 C28 3.4(5) . . . . ?
C31 C30 C29 C28 2.1(6) . . . . ?
C49 C50 C52 C53 0.0(6) . . . . ?
C63 C58 C59 C60 -1.8(6) . . . . ?
C63 C62 C61 C60 -1.1(7) . . . . ?
C26 N2 C25 C24 -169.1(3) . . . . ?
C26 C31 C32 O10 -53.3(4) . . . . ?
C26 C31 C30 C29 -0.3(5) . . . . ?
C26 C27 C28 C29 -1.6(5) . . . . ?
C32 C31 C26 N2 4.4(5) . . . . ?
C32 C31 C26 C27 -178.3(3) . . . . ?
C32 C31 C30 C29 175.9(3) . . . . ?
C47 C42 C43 C44 -2.4(6) . . . . ?
C47 C46 C45 C44 -1.0(6) . . . . ?
C57 N4 C58 C63 142.7(3) . . . . ?
C57 N4 C58 C59 -40.7(5) . . . . ?
C1 C2 C4 C5 2.0(6) . . . . ?
C10 N1 C9 C8 -176.4(3) . . . . ?
C10 C15 C16 O9 -55.2(5) . . . . ?
C10 C15 C14 C13 -2.0(5) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
C17 C24 C23 C21 2.2(6) . . . . ?
C17 C18 C20 C21 -0.9(6) . . . . ?
C42 N3 C41 C40 173.4(3) . . . . ?
C42 C47 C46 C45 0.5(5) . . . . ?
C42 C47 C48 O11 57.4(5) . . . . ?
C42 C43 C44 C45 1.9(6) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C56 C55 C53 C52 -1.3(5) . . . . ?
C56 C55 C53 C54 -179.9(3) . . . . ?
C52 C50 C49 O7 174.7(3) . . . . ?
C52 C50 C49 C56 -5.9(5) . . . . ?
C62 C63 C64 O12 -132.8(3) . . . . ?
C62 C61 C60 C59 0.1(7) . . . . ?
C46 C47 C42 N3 178.8(3) . . . . ?
C46 C47 C42 C43 1.2(5) . . . . ?
C46 C47 C48 O11 -126.5(3) . . . . ?
C30 C31 C26 N2 -179.7(3) . . . . ?
C30 C31 C26 C27 -2.4(5) . . . . ?
C30 C31 C32 O10 130.8(3) . . . . ?
C30 C29 C28 C27 -1.2(6) . . . . ?
C64 C63 C62 C61 -173.5(4) . . . . ?
C25 N2 C26 C31 -146.0(3) . . . . ?
C25 N2 C26 C27 36.7(4) . . . . ?
C25 C24 C23 C21 -171.5(4) . . . . ?
C41 N3 C42 C47 141.3(3) . . . . ?
C41 N3 C42 C43 -41.2(5) . . . . ?
C41 C40 C39 C37 178.5(4) . . . . ?
C53 C55 C56 C49 -4.7(5) . . . . ?
C53 C55 C56 C57 168.9(3) . . . . ?
C33 C34 C36 C37 3.9(6) . . . . ?
C33 C40 C39 C37 0.8(6) . . . . ?
C9 N1 C10 C15 -149.2(3) . . . . ?
C9 N1 C10 C11 33.2(5) . . . . ?
C24 C17 C18 O4 -175.5(3) . . . . ?
C24 C17 C18 C20 4.2(6) . . . . ?
C24 C23 C21 C20 1.3(6) . . . . ?
C24 C23 C21 C22 179.6(4) . . . . ?
C8 C1 C2 O2 174.5(3) . . . . ?
C8 C1 C2 C4 -6.3(5) . . . . ?
C8 C7 C5 C4 -1.9(6) . . . . ?
C8 C7 C5 C6 177.7(4) . . . . ?
C34 C33 C40 C41 -173.3(3) . . . . ?
C34 C33 C40 C39 4.2(5) . . . . ?
C34 C36 C37 C39 1.3(6) . . . . ?
C34 C36 C37 C38 179.8(4) . . . . ?
C15 C10 C11 C12 0.7(5) . . . . ?
C15 C14 C13 C12 1.4(6) . . . . ?
C18 C17 C24 C25 168.5(3) . . . . ?
C18 C17 C24 C23 -4.8(5) . . . . ?
C18 C20 C21 C23 -1.9(6) . . . . ?
C18 C20 C21 C22 179.7(4) . . . . ?
C59 C58 C63 C62 0.8(5) . . . . ?
C59 C58 C63 C64 174.5(3) . . . . ?
C2 C1 C8 C9 -175.3(3) . . . . ?
C2 C1 C8 C7 6.6(5) . . . . ?
C2 C4 C5 C7 2.3(6) . . . . ?
C2 C4 C5 C6 -177.4(4) . . . . ?
C40 C33 C34 O6 175.8(3) . . . . ?
C40 C33 C34 C36 -6.6(5) . . . . ?
C40 C39 C37 C36 -3.6(6) . . . . ?
C40 C39 C37 C38 177.9(5) . . . . ?
C48 C47 C42 N3 -5.1(5) . . . . ?
C48 C47 C42 C43 177.4(3) . . . . ?
C48 C47 C46 C45 -175.9(4) . . . . ?
C11 C10 C15 C16 -176.0(3) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C16 C15 C14 C13 175.1(3) . . . . ?
C5 C7 C8 C1 -2.6(6) . . . . ?
C5 C7 C8 C9 179.1(4) . . . . ?
C14 C15 C16 O9 127.9(3) . . . . ?
C51 O8 C50 C49 -156.9(3) . . . . ?
C51 O8 C50 C52 23.1(5) . . . . ?
C35 O6 C34 C33 -174.8(4) . . . . ?
C35 O6 C34 C36 7.6(6) . . . . ?
C19 O4 C18 C17 170.9(4) . . . . ?
C19 O4 C18 C20 -8.8(7) . . . . ?
C3 O2 C2 C1 -176.9(4) . . . . ?
C3 O2 C2 C4 4.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
