# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CoLOAc
_database_code_depnum_ccdc_archive 'CCDC 2203838'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 Co N3 O4, O2'
_chemical_formula_sum            'C29 H27 Co N3 O6'
_chemical_formula_weight         572.47

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

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

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

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

_cell_length_a                   14.39(4)
_cell_length_b                   12.93(4)
_cell_length_c                   15.07(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.42(5)
_cell_angle_gamma                90
_cell_volume                     2799(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7334
_cell_measurement_theta_min      3.133
_cell_measurement_theta_max      29.469
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.659
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23137
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.133
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             7334
_reflns_number_gt                4444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+0.6226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7334
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.98494(3) 0.21367(3) 0.66859(3) 0.04934(15) Uani 1 1 d . . . . .
N2 N 0.91206(15) 0.09150(16) 0.61621(14) 0.0442(5) Uani 1 1 d . . . . .
O1 O 0.93969(15) 0.35637(14) 0.69305(15) 0.0614(5) Uani 1 1 d . . . . .
N3 N 0.90665(15) 0.15710(16) 0.78621(14) 0.0456(5) Uani 1 1 d . . . . .
N1 N 0.99583(17) 0.23381(18) 0.52519(16) 0.0517(6) Uani 1 1 d . . . . .
C20 C 0.8184(2) 0.2165(2) 0.79162(18) 0.0502(6) Uani 1 1 d . . . . .
H20A H 0.832889 0.284392 0.816174 0.060 Uiso 1 1 calc R U . . .
H20B H 0.779182 0.181333 0.832192 0.060 Uiso 1 1 calc R U . . .
O2 O 0.83672(19) 0.48102(16) 0.66411(18) 0.0814(7) Uani 1 1 d . . . . .
C7 C 0.90384(19) 0.0785(2) 0.52715(17) 0.0474(6) Uani 1 1 d . . . . .
C11 C 0.87352(18) 0.0248(2) 0.67061(18) 0.0464(6) Uani 1 1 d . . . . .
C6 C 0.9492(2) 0.1609(2) 0.47565(18) 0.0505(6) Uani 1 1 d . . . . .
C14 C 0.9207(2) 0.1630(2) 0.95696(18) 0.0513(7) Uani 1 1 d . . . . .
C10 C 0.8260(2) -0.0610(2) 0.6372(2) 0.0600(7) Uani 1 1 d . . . . .
H10 H 0.800081 -0.108217 0.675147 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8579(2) 0.3894(2) 0.66883(19) 0.0539(7) Uani 1 1 d . . . . .
C13 C 0.9663(2) 0.1747(2) 0.86979(18) 0.0527(7) Uani 1 1 d . . . . .
H13A H 0.991759 0.244099 0.867461 0.063 Uiso 1 1 calc R U . . .
H13B H 1.018308 0.126954 0.869965 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8887(2) 0.0459(2) 0.76906(18) 0.0515(6) Uani 1 1 d . . . . .
H12A H 0.834146 0.024545 0.799081 0.062 Uiso 1 1 calc R U . . .
H12B H 0.941294 0.005628 0.793002 0.062 Uiso 1 1 calc R U . . .
C26 C 0.7849(2) 0.3106(2) 0.64470(19) 0.0511(6) Uani 1 1 d . . . . .
C21 C 0.76436(19) 0.2297(2) 0.70260(19) 0.0484(6) Uani 1 1 d . . . . .
C8 C 0.8565(2) -0.0047(2) 0.4903(2) 0.0602(7) Uani 1 1 d . . . . .
H8 H 0.850616 -0.013368 0.428992 0.072 Uiso 1 1 calc R U . . .
C2 C 1.0389(2) 0.3109(2) 0.4837(2) 0.0617(8) Uani 1 1 d . . . . .
C9 C 0.8179(2) -0.0752(2) 0.5463(2) 0.0677(9) Uani 1 1 d . . . . .
H9 H 0.786337 -0.132545 0.522581 0.081 Uiso 1 1 calc R U . . .
C28 C 1.1487(2) 0.1542(3) 0.7361(2) 0.0597(8) Uani 1 1 d . . . . .
C15 C 0.8971(2) 0.0678(3) 0.9906(2) 0.0620(8) Uani 1 1 d . . . . .
H15 H 0.907128 0.008427 0.957621 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9448(2) 0.1618(3) 0.3836(2) 0.0652(8) Uani 1 1 d . . . . .
H5 H 0.913122 0.110202 0.351124 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6915(2) 0.1631(2) 0.6787(2) 0.0635(8) Uani 1 1 d . . . . .
H22 H 0.674958 0.111961 0.718119 0.076 Uiso 1 1 calc R U . . .
O3 O 1.1137(2) 0.2357(3) 0.7229(2) 0.1047(10) Uani 1 1 d . . . . .
C19 C 0.9049(3) 0.2495(3) 1.0080(2) 0.0730(9) Uani 1 1 d . . . . .
H19 H 0.920259 0.314606 0.987059 0.088 Uiso 1 1 calc R U . . .
C16 C 0.8588(3) 0.0588(3) 1.0723(2) 0.0740(9) Uani 1 1 d . . . . .
H16 H 0.842937 -0.006042 1.093424 0.089 Uiso 1 1 calc R U . . .
O4 O 1.1151(2) 0.0728(3) 0.7188(2) 0.1149(11) Uani 1 1 d . . . . .
C3 C 1.0350(3) 0.3157(3) 0.3904(2) 0.0730(9) Uani 1 1 d . . . . .
H3 H 1.064245 0.369650 0.362248 0.088 Uiso 1 1 calc R U . . .
C1 C 1.0903(3) 0.3894(3) 0.5402(3) 0.0828(11) Uani 1 1 d . . . . .
H1A H 1.117658 0.439720 0.502878 0.124 Uiso 1 1 calc R U . . .
H1B H 1.047977 0.423085 0.577663 0.124 Uiso 1 1 calc R U . . .
H1C H 1.138448 0.355725 0.576414 0.124 Uiso 1 1 calc R U . . .
C23 C 0.6433(3) 0.1718(3) 0.5974(3) 0.0855(12) Uani 1 1 d . . . . .
H23 H 0.595714 0.125511 0.581586 0.103 Uiso 1 1 calc R U . . .
C4 C 0.9887(3) 0.2416(3) 0.3412(2) 0.0781(10) Uani 1 1 d . . . . .
H4 H 0.986521 0.244519 0.279451 0.094 Uiso 1 1 calc R U . . .
C25 C 0.7342(3) 0.3191(3) 0.5636(2) 0.0722(9) Uani 1 1 d . . . . .
H25 H 0.746814 0.373046 0.525271 0.087 Uiso 1 1 calc R U . . .
C17 C 0.8440(3) 0.1457(3) 1.1223(2) 0.0850(11) Uani 1 1 d . . . . .
H17 H 0.819053 0.139774 1.177604 0.102 Uiso 1 1 calc R U . . .
C29 C 1.2458(3) 0.1560(4) 0.7889(3) 0.0982(14) Uani 1 1 d . . . . .
H29A H 1.268569 0.086599 0.796311 0.147 Uiso 1 1 calc R U . . .
H29B H 1.288832 0.195802 0.756584 0.147 Uiso 1 1 calc R U . . .
H29C H 1.239440 0.186825 0.846195 0.147 Uiso 1 1 calc R U . . .
C18 C 0.8665(4) 0.2406(4) 1.0900(3) 0.0947(13) Uani 1 1 d . . . . .
H18 H 0.855904 0.299637 1.123195 0.114 Uiso 1 1 calc R U . . .
C24 C 0.6658(3) 0.2491(4) 0.5394(3) 0.0927(13) Uani 1 1 d . . . . .
H24 H 0.634415 0.253787 0.483823 0.111 Uiso 1 1 calc R U . . .
O1W O 1.0992(7) 0.4634(6) 0.8504(6) 0.271(4) Uani 1 1 d . . . . .
O2WA O 1.0388(7) 0.5203(6) 0.7971(6) 0.158(3) Uani 0.6 1 d . . P A 1
O2WB O 1.0017(10) 0.4507(10) 0.8520(9) 0.149(4) Uani 0.4 1 d . . P A 2


_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 1.998(5) . ?
Co1 O3 2.001(6) . ?
Co1 N2 2.030(4) . ?
Co1 N1 2.192(7) . ?
Co1 N3 2.277(5) . ?
N2 C11 1.334(4) . ?
N2 C7 1.351(5) . ?
O1 C27 1.285(5) . ?
N3 C12 1.481(5) . ?
N3 C20 1.491(5) . ?
N3 C13 1.499(5) . ?
N1 C2 1.347(4) . ?
N1 C6 1.355(4) . ?
C20 C21 1.520(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O2 C27 1.224(4) . ?
C7 C8 1.372(5) . ?
C7 C6 1.492(5) . ?
C11 C10 1.382(5) . ?
C11 C12 1.512(6) . ?
C6 C5 1.385(6) . ?
C14 C15 1.382(5) . ?
C14 C19 1.384(5) . ?
C14 C13 1.511(5) . ?
C10 C9 1.380(6) . ?
C10 H10 0.9300 . ?
C27 C26 1.493(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C26 C25 1.391(5) . ?
C26 C21 1.405(5) . ?
C21 C22 1.388(5) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9300 . ?
C2 C3 1.405(6) . ?
C2 C1 1.493(5) . ?
C9 H9 0.9300 . ?
C28 O3 1.180(5) . ?
C28 O4 1.181(5) . ?
C28 C29 1.566(6) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C5 C4 1.386(6) . ?
C5 H5 0.9300 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9300 . ?
C19 C18 1.389(6) . ?
C19 H19 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C25 C24 1.371(6) . ?
C25 H25 0.9300 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
O1W O2WA 1.364(9) . ?
O1W O2WB 1.414(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 95.58(17) . . ?
O1 Co1 N2 128.58(18) . . ?
O3 Co1 N2 135.60(14) . . ?
O1 Co1 N1 96.63(11) . . ?
O3 Co1 N1 105.52(16) . . ?
N2 Co1 N1 76.97(14) . . ?
O1 Co1 N3 88.34(15) . . ?
O3 Co1 N3 102.5(2) . . ?
N2 Co1 N3 77.56(18) . . ?
N1 Co1 N3 150.88(11) . . ?
C11 N2 C7 121.0(3) . . ?
C11 N2 Co1 119.3(2) . . ?
C7 N2 Co1 119.71(18) . . ?
C27 O1 Co1 123.92(18) . . ?
C12 N3 C20 111.7(3) . . ?
C12 N3 C13 112.3(2) . . ?
C20 N3 C13 108.8(2) . . ?
C12 N3 Co1 105.37(19) . . ?
C20 N3 Co1 109.9(2) . . ?
C13 N3 Co1 108.7(3) . . ?
C2 N1 C6 119.0(3) . . ?
C2 N1 Co1 127.4(2) . . ?
C6 N1 Co1 113.5(2) . . ?
N3 C20 C21 113.7(2) . . ?
N3 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N2 C7 C8 120.7(3) . . ?
N2 C7 C6 114.4(3) . . ?
C8 C7 C6 124.8(3) . . ?
N2 C11 C10 120.7(3) . . ?
N2 C11 C12 116.4(3) . . ?
C10 C11 C12 122.9(2) . . ?
N1 C6 C5 122.6(3) . . ?
N1 C6 C7 115.3(3) . . ?
C5 C6 C7 122.1(3) . . ?
C15 C14 C19 117.7(3) . . ?
C15 C14 C13 122.5(3) . . ?
C19 C14 C13 119.8(3) . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
O2 C27 O1 124.0(3) . . ?
O2 C27 C26 118.5(3) . . ?
O1 C27 C26 117.5(3) . . ?
N3 C13 C14 117.3(3) . . ?
N3 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
N3 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
N3 C12 C11 111.1(2) . . ?
N3 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 C27 119.0(3) . . ?
C21 C26 C27 121.9(3) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 C20 120.0(3) . . ?
C26 C21 C20 121.1(3) . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C2 C3 120.4(3) . . ?
N1 C2 C1 117.7(3) . . ?
C3 C2 C1 122.0(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
O3 C28 O4 126.3(4) . . ?
O3 C28 C29 115.6(4) . . ?
O4 C28 C29 117.8(4) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C28 O3 Co1 108.6(3) . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 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
C12 N3 C20 C21 -71.6(3) . . . . ?
C13 N3 C20 C21 163.9(2) . . . . ?
Co1 N3 C20 C21 45.0(3) . . . . ?
C11 N2 C7 C8 -0.9(4) . . . . ?
Co1 N2 C7 C8 178.6(2) . . . . ?
C11 N2 C7 C6 178.8(2) . . . . ?
Co1 N2 C7 C6 -1.7(3) . . . . ?
C7 N2 C11 C10 1.6(4) . . . . ?
Co1 N2 C11 C10 -177.9(2) . . . . ?
C7 N2 C11 C12 178.9(2) . . . . ?
Co1 N2 C11 C12 -0.6(3) . . . . ?
C2 N1 C6 C5 0.7(4) . . . . ?
Co1 N1 C6 C5 177.8(2) . . . . ?
C2 N1 C6 C7 179.9(3) . . . . ?
Co1 N1 C6 C7 -3.0(3) . . . . ?
N2 C7 C6 N1 3.1(4) . . . . ?
C8 C7 C6 N1 -177.2(3) . . . . ?
N2 C7 C6 C5 -177.6(3) . . . . ?
C8 C7 C6 C5 2.1(5) . . . . ?
N2 C11 C10 C9 -1.1(5) . . . . ?
C12 C11 C10 C9 -178.2(3) . . . . ?
Co1 O1 C27 O2 -161.8(3) . . . . ?
Co1 O1 C27 C26 17.9(4) . . . . ?
C12 N3 C13 C14 -75.9(3) . . . . ?
C20 N3 C13 C14 48.3(3) . . . . ?
Co1 N3 C13 C14 167.9(2) . . . . ?
C15 C14 C13 N3 73.3(4) . . . . ?
C19 C14 C13 N3 -109.5(3) . . . . ?
C20 N3 C12 C11 86.0(3) . . . . ?
C13 N3 C12 C11 -151.4(3) . . . . ?
Co1 N3 C12 C11 -33.3(3) . . . . ?
N2 C11 C12 N3 25.2(3) . . . . ?
C10 C11 C12 N3 -157.6(3) . . . . ?
O2 C27 C26 C25 51.8(4) . . . . ?
O1 C27 C26 C25 -127.9(3) . . . . ?
O2 C27 C26 C21 -126.4(3) . . . . ?
O1 C27 C26 C21 53.9(4) . . . . ?
C25 C26 C21 C22 -2.5(4) . . . . ?
C27 C26 C21 C22 175.7(3) . . . . ?
C25 C26 C21 C20 179.5(3) . . . . ?
C27 C26 C21 C20 -2.3(4) . . . . ?
N3 C20 C21 C22 97.1(4) . . . . ?
N3 C20 C21 C26 -84.9(4) . . . . ?
N2 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 180.0(3) . . . . ?
C6 N1 C2 C3 0.3(5) . . . . ?
Co1 N1 C2 C3 -176.4(2) . . . . ?
C6 N1 C2 C1 -179.4(3) . . . . ?
Co1 N1 C2 C1 3.9(4) . . . . ?
C11 C10 C9 C8 -0.1(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C19 C14 C15 C16 0.1(5) . . . . ?
C13 C14 C15 C16 177.4(3) . . . . ?
N1 C6 C5 C4 -1.0(5) . . . . ?
C7 C6 C5 C4 179.7(3) . . . . ?
C26 C21 C22 C23 3.8(5) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
O4 C28 O3 Co1 1.5(5) . . . . ?
C29 C28 O3 Co1 -173.1(2) . . . . ?
C15 C14 C19 C18 -0.1(5) . . . . ?
C13 C14 C19 C18 -177.4(4) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
N1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C6 C5 C4 C3 0.4(6) . . . . ?
C21 C26 C25 C24 -0.9(6) . . . . ?
C27 C26 C25 C24 -179.2(4) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C14 C19 C18 C17 0.5(7) . . . . ?
C26 C25 C24 C23 3.1(7) . . . . ?
C22 C23 C24 C25 -1.8(7) . . . . ?

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.104



####################################################################### 
# 
# 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_ZnLOAc
_database_code_depnum_ccdc_archive 'CCDC 2203841'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 N3 O4 Zn, O1.20, 0.8(O)'
_chemical_formula_sum            'C29 H27 N3 O6 Zn'
_chemical_formula_weight         578.93

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.27(5)
_cell_length_b                   12.90(4)
_cell_length_c                   15.06(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.99(5)
_cell_angle_gamma                90
_cell_volume                     2769(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4430
_cell_measurement_theta_min      1.917
_cell_measurement_theta_max      24.201

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.934
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18403
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.917
_diffrn_reflns_theta_max         24.201
_diffrn_reflns_theta_full        24.201
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4430
_reflns_number_gt                2386
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4430
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.48700(4) 0.21638(5) 0.16734(4) 0.0515(3) Uani 1 1 d . . . . .
N2 N 0.4138(3) 0.0921(3) 0.1158(3) 0.0433(11) Uani 1 1 d . . . . .
N1 N 0.4953(3) 0.2339(3) 0.0239(3) 0.0502(12) Uani 1 1 d . . . . .
O1 O 0.4423(3) 0.3576(3) 0.1938(2) 0.0617(11) Uani 1 1 d . . . . .
N3 N 0.4068(3) 0.1577(3) 0.2859(3) 0.0453(11) Uani 1 1 d . . . . .
O3 O 0.6146(3) 0.2256(4) 0.2176(3) 0.0749(13) Uani 1 1 d . . . . .
O2 O 0.3385(3) 0.4817(3) 0.1678(3) 0.0872(15) Uani 1 1 d . . . . .
C20 C 0.3175(4) 0.2158(4) 0.2906(3) 0.0522(14) Uani 1 1 d . . . . .
H20A H 0.331087 0.283385 0.316338 0.063 Uiso 1 1 calc R U . . .
H20B H 0.277426 0.179315 0.330232 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3751(4) 0.0256(4) 0.1711(4) 0.0498(14) Uani 1 1 d . . . . .
C7 C 0.4045(4) 0.0792(4) 0.0269(4) 0.0483(14) Uani 1 1 d . . . . .
C6 C 0.4493(4) 0.1605(4) -0.0261(4) 0.0513(14) Uani 1 1 d . . . . .
C21 C 0.2648(4) 0.2306(4) 0.2032(4) 0.0482(14) Uani 1 1 d . . . . .
C10 C 0.3259(4) -0.0588(4) 0.1370(4) 0.0608(16) Uani 1 1 d . . . . .
H10 H 0.298730 -0.105550 0.175055 0.073 Uiso 1 1 calc R U . . .
C26 C 0.2859(4) 0.3106(4) 0.1458(4) 0.0522(15) Uani 1 1 d . . . . .
C27 C 0.3592(5) 0.3909(5) 0.1704(4) 0.0608(17) Uani 1 1 d . . . . .
C12 C 0.3899(4) 0.0471(4) 0.2686(3) 0.0526(15) Uani 1 1 d . . . . .
H12A H 0.334915 0.025041 0.298859 0.063 Uiso 1 1 calc R U . . .
H12B H 0.443118 0.007243 0.292282 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4220(4) 0.1648(5) 0.4554(4) 0.0526(14) Uani 1 1 d . . . . .
C2 C 0.5390(4) 0.3109(4) -0.0184(4) 0.0624(17) Uani 1 1 d . . . . .
C13 C 0.4660(4) 0.1751(4) 0.3677(4) 0.0580(16) Uani 1 1 d . . . . .
H13A H 0.492051 0.244358 0.364558 0.070 Uiso 1 1 calc R U . . .
H13B H 0.518132 0.126913 0.367398 0.070 Uiso 1 1 calc R U . . .
O4 O 0.6259(3) 0.0593(4) 0.2235(3) 0.0952(15) Uani 1 1 d . . . . .
C8 C 0.3556(4) -0.0036(4) -0.0086(4) 0.0603(16) Uani 1 1 d . . . . .
H8 H 0.348608 -0.012098 -0.069870 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1917(4) 0.1660(5) 0.1786(4) 0.0618(16) Uani 1 1 d . . . . .
H22 H 0.174328 0.114575 0.217840 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3173(4) -0.0735(5) 0.0469(4) 0.0696(18) Uani 1 1 d . . . . .
H9 H 0.285417 -0.130987 0.023556 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6528(4) 0.1478(6) 0.2365(4) 0.0565(17) Uani 1 1 d . . . . .
C5 C 0.4453(4) 0.1620(5) -0.1161(4) 0.0624(16) Uani 1 1 d . . . . .
H5 H 0.413874 0.109951 -0.148364 0.075 Uiso 1 1 calc R U . . .
C15 C 0.3984(4) 0.0698(5) 0.4886(4) 0.0673(17) Uani 1 1 d . . . . .
H15 H 0.408125 0.010244 0.455577 0.081 Uiso 1 1 calc R U . . .
C19 C 0.4075(5) 0.2505(5) 0.5054(4) 0.079(2) Uani 1 1 d . . . . .
H19 H 0.423741 0.315304 0.484036 0.095 Uiso 1 1 calc R U . . .
C1 C 0.5922(4) 0.3889(5) 0.0372(4) 0.081(2) Uani 1 1 d . . . . .
H1A H 0.619666 0.439066 -0.000690 0.122 Uiso 1 1 calc R U . . .
H1B H 0.550286 0.423176 0.075511 0.122 Uiso 1 1 calc R U . . .
H1C H 0.640846 0.354731 0.072561 0.122 Uiso 1 1 calc R U . . .
C3 C 0.5360(5) 0.3151(5) -0.1106(5) 0.0738(19) Uani 1 1 d . . . . .
H3 H 0.566465 0.368431 -0.138995 0.089 Uiso 1 1 calc R U . . .
C25 C 0.2351(5) 0.3207(5) 0.0647(4) 0.0733(19) Uani 1 1 d . . . . .
H25 H 0.248257 0.374717 0.026359 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3604(4) 0.0622(6) 0.5701(5) 0.0769(19) Uani 1 1 d . . . . .
H16 H 0.343916 -0.002460 0.591616 0.092 Uiso 1 1 calc R U . . .
C4 C 0.4887(5) 0.2417(6) -0.1594(5) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.485546 0.245083 -0.221200 0.092 Uiso 1 1 calc R U . . .
C23 C 0.1438(5) 0.1750(6) 0.0981(5) 0.090(2) Uani 1 1 d . . . . .
H23 H 0.095925 0.128675 0.082154 0.108 Uiso 1 1 calc R U . . .
C29 C 0.7493(4) 0.1583(6) 0.2908(4) 0.098(2) Uani 1 1 d . . . . .
H29A H 0.774706 0.090535 0.302911 0.146 Uiso 1 1 calc R U . . .
H29B H 0.792139 0.197292 0.256890 0.146 Uiso 1 1 calc R U . . .
H29C H 0.739935 0.193333 0.345875 0.146 Uiso 1 1 calc R U . . .
C18 C 0.3693(5) 0.2428(6) 0.5866(5) 0.089(2) Uani 1 1 d . . . . .
H18 H 0.358665 0.302306 0.619392 0.107 Uiso 1 1 calc R U . . .
C17 C 0.3467(5) 0.1479(7) 0.6195(4) 0.086(2) Uani 1 1 d . . . . .
H17 H 0.322228 0.142229 0.675306 0.104 Uiso 1 1 calc R U . . .
C24 C 0.1661(5) 0.2514(6) 0.0417(5) 0.098(3) Uani 1 1 d . . . . .
H24 H 0.134001 0.256781 -0.013409 0.117 Uiso 1 1 calc R U . . .
O1WA O 0.5051(15) 0.465(2) 0.357(2) 0.249(13) Uani 0.5 1 d . . P A 1
O1WB O 0.5406(14) 0.5209(10) 0.2973(10) 0.130(5) Uani 0.5 1 d . . P B 2
O2WA O 0.661(3) 0.426(3) 0.308(2) 0.24(2) Uani 0.3 1 d . . P C 1
O2WB O 0.5959(16) 0.4585(14) 0.3529(12) 0.219(7) Uani 0.7 1 d . . P B 2


_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
Zn1 O3 1.939(7) . ?
Zn1 O1 1.978(7) . ?
Zn1 N2 2.044(6) . ?
Zn1 N1 2.182(8) . ?
Zn1 N3 2.298(7) . ?
N2 C11 1.336(7) . ?
N2 C7 1.349(7) . ?
N1 C2 1.350(7) . ?
N1 C6 1.356(7) . ?
O1 C27 1.292(8) . ?
N3 C12 1.468(7) . ?
N3 C13 1.475(7) . ?
N3 C20 1.484(7) . ?
O3 C28 1.170(7) . ?
O2 C27 1.209(7) . ?
C20 C21 1.492(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C11 C10 1.380(8) . ?
C11 C12 1.497(8) . ?
C7 C8 1.370(8) . ?
C7 C6 1.483(8) . ?
C6 C5 1.355(8) . ?
C21 C22 1.371(8) . ?
C21 C26 1.391(8) . ?
C10 C9 1.370(9) . ?
C10 H10 0.9300 . ?
C26 C25 1.394(8) . ?
C26 C27 1.504(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C19 1.359(8) . ?
C14 C15 1.372(8) . ?
C14 C13 1.497(8) . ?
C2 C3 1.389(9) . ?
C2 C1 1.492(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O4 C28 1.218(7) . ?
C8 C9 1.362(8) . ?
C8 H8 0.9300 . ?
C22 C23 1.366(9) . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C28 C29 1.570(9) . ?
C5 C4 1.382(8) . ?
C5 H5 0.9300 . ?
C15 C16 1.371(9) . ?
C15 H15 0.9300 . ?
C19 C18 1.368(9) . ?
C19 H19 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 C4 1.356(8) . ?
C3 H3 0.9300 . ?
C25 C24 1.361(9) . ?
C25 H25 0.9300 . ?
C16 C17 1.352(9) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C23 C24 1.350(9) . ?
C23 H23 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C18 C17 1.366(9) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
O1WB O2WB 1.38(2) . ?

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 Zn1 O1 99.9(2) . . ?
O3 Zn1 N2 130.3(2) . . ?
O1 Zn1 N2 129.4(3) . . ?
O3 Zn1 N1 106.4(2) . . ?
O1 Zn1 N1 98.00(18) . . ?
N2 Zn1 N1 76.0(2) . . ?
O3 Zn1 N3 102.3(3) . . ?
O1 Zn1 N3 88.2(2) . . ?
N2 Zn1 N3 76.8(2) . . ?
N1 Zn1 N3 149.10(19) . . ?
C11 N2 C7 121.1(5) . . ?
C11 N2 Zn1 119.2(4) . . ?
C7 N2 Zn1 119.7(4) . . ?
C2 N1 C6 118.3(5) . . ?
C2 N1 Zn1 126.4(4) . . ?
C6 N1 Zn1 115.3(4) . . ?
C27 O1 Zn1 123.5(4) . . ?
C12 N3 C13 112.2(4) . . ?
C12 N3 C20 111.5(4) . . ?
C13 N3 C20 109.8(4) . . ?
C12 N3 Zn1 105.5(3) . . ?
C13 N3 Zn1 108.2(4) . . ?
C20 N3 Zn1 109.5(3) . . ?
C28 O3 Zn1 117.3(5) . . ?
N3 C20 C21 114.6(4) . . ?
N3 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
N3 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
N2 C11 C10 119.6(6) . . ?
N2 C11 C12 116.8(5) . . ?
C10 C11 C12 123.6(5) . . ?
N2 C7 C8 120.4(5) . . ?
N2 C7 C6 115.1(5) . . ?
C8 C7 C6 124.5(6) . . ?
C5 C6 N1 122.6(5) . . ?
C5 C6 C7 123.5(6) . . ?
N1 C6 C7 113.9(5) . . ?
C22 C21 C26 118.1(6) . . ?
C22 C21 C20 120.1(5) . . ?
C26 C21 C20 121.8(5) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C21 C26 C25 119.6(6) . . ?
C21 C26 C27 121.9(6) . . ?
C25 C26 C27 118.3(6) . . ?
O2 C27 O1 123.4(6) . . ?
O2 C27 C26 119.6(7) . . ?
O1 C27 C26 117.0(6) . . ?
N3 C12 C11 111.5(4) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C19 C14 C15 118.5(6) . . ?
C19 C14 C13 120.0(6) . . ?
C15 C14 C13 121.5(6) . . ?
N1 C2 C3 120.6(6) . . ?
N1 C2 C1 117.8(6) . . ?
C3 C2 C1 121.5(6) . . ?
N3 C13 C14 118.4(5) . . ?
N3 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
N3 C13 H13B 107.7 . . ?
C14 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
O3 C28 O4 128.8(7) . . ?
O3 C28 C29 115.9(6) . . ?
O4 C28 C29 115.1(7) . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C19 C18 121.0(7) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C17 C16 C15 120.6(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C18 C19 120.1(7) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C16 C17 C18 119.3(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?

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
C12 N3 C20 C21 -72.4(5) . . . . ?
C13 N3 C20 C21 162.6(4) . . . . ?
Zn1 N3 C20 C21 43.9(5) . . . . ?
C7 N2 C11 C10 1.1(8) . . . . ?
Zn1 N2 C11 C10 -179.7(4) . . . . ?
C7 N2 C11 C12 179.9(4) . . . . ?
Zn1 N2 C11 C12 -0.8(6) . . . . ?
C11 N2 C7 C8 -0.7(8) . . . . ?
Zn1 N2 C7 C8 -180.0(4) . . . . ?
C11 N2 C7 C6 178.6(4) . . . . ?
Zn1 N2 C7 C6 -0.7(6) . . . . ?
C2 N1 C6 C5 -0.2(8) . . . . ?
Zn1 N1 C6 C5 178.0(4) . . . . ?
C2 N1 C6 C7 179.6(4) . . . . ?
Zn1 N1 C6 C7 -2.1(6) . . . . ?
N2 C7 C6 C5 -178.3(5) . . . . ?
C8 C7 C6 C5 1.0(9) . . . . ?
N2 C7 C6 N1 1.9(7) . . . . ?
C8 C7 C6 N1 -178.9(5) . . . . ?
N3 C20 C21 C22 98.3(6) . . . . ?
N3 C20 C21 C26 -83.4(7) . . . . ?
N2 C11 C10 C9 0.0(8) . . . . ?
C12 C11 C10 C9 -178.8(5) . . . . ?
C22 C21 C26 C25 -2.1(8) . . . . ?
C20 C21 C26 C25 179.6(5) . . . . ?
C22 C21 C26 C27 174.6(5) . . . . ?
C20 C21 C26 C27 -3.7(8) . . . . ?
Zn1 O1 C27 O2 -162.4(4) . . . . ?
Zn1 O1 C27 C26 17.8(6) . . . . ?
C21 C26 C27 O2 -124.5(6) . . . . ?
C25 C26 C27 O2 52.3(8) . . . . ?
C21 C26 C27 O1 55.2(7) . . . . ?
C25 C26 C27 O1 -128.0(6) . . . . ?
C13 N3 C12 C11 -151.1(4) . . . . ?
C20 N3 C12 C11 85.3(5) . . . . ?
Zn1 N3 C12 C11 -33.5(5) . . . . ?
N2 C11 C12 N3 25.6(6) . . . . ?
C10 C11 C12 N3 -155.6(5) . . . . ?
C6 N1 C2 C3 0.6(8) . . . . ?
Zn1 N1 C2 C3 -177.5(4) . . . . ?
C6 N1 C2 C1 -177.9(5) . . . . ?
Zn1 N1 C2 C1 4.1(7) . . . . ?
C12 N3 C13 C14 -77.1(6) . . . . ?
C20 N3 C13 C14 47.5(6) . . . . ?
Zn1 N3 C13 C14 167.0(4) . . . . ?
C19 C14 C13 N3 -109.3(6) . . . . ?
C15 C14 C13 N3 72.8(7) . . . . ?
N2 C7 C8 C9 -0.7(8) . . . . ?
C6 C7 C8 C9 -179.9(5) . . . . ?
C26 C21 C22 C23 3.8(9) . . . . ?
C20 C21 C22 C23 -177.9(6) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C11 C10 C9 C8 -1.4(9) . . . . ?
Zn1 O3 C28 O4 5.6(9) . . . . ?
Zn1 O3 C28 C29 -170.5(4) . . . . ?
N1 C6 C5 C4 -0.8(9) . . . . ?
C7 C6 C5 C4 179.4(5) . . . . ?
C19 C14 C15 C16 0.4(9) . . . . ?
C13 C14 C15 C16 178.3(5) . . . . ?
C15 C14 C19 C18 -0.6(10) . . . . ?
C13 C14 C19 C18 -178.6(6) . . . . ?
N1 C2 C3 C4 0.2(9) . . . . ?
C1 C2 C3 C4 178.5(6) . . . . ?
C21 C26 C25 C24 -0.9(9) . . . . ?
C27 C26 C25 C24 -177.8(6) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C6 C5 C4 C3 1.6(9) . . . . ?
C21 C22 C23 C24 -2.3(11) . . . . ?
C14 C19 C18 C17 1.3(11) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C19 C18 C17 C16 -1.6(11) . . . . ?
C22 C23 C24 C25 -1.0(12) . . . . ?
C26 C25 C24 C23 2.5(11) . . . . ?

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_NiLOAc
_database_code_depnum_ccdc_archive 'CCDC 2203839'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 N3 Ni O4'
_chemical_formula_sum            'C29 H27 N3 Ni O4'
_chemical_formula_weight         540.23

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.867(2)
_cell_length_b                   14.873(3)
_cell_length_c                   15.935(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.014(6)
_cell_angle_gamma                90
_cell_volume                     2561.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4781
_cell_measurement_theta_min      1.878
_cell_measurement_theta_max      26.018

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   0.891
_exptl_transmission_factor_max   0.923
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23495
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4781
_reflns_number_gt                2401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4781
_refine_ls_number_parameters     335
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36588(7) 0.13983(5) 0.82489(4) 0.0549(4) Uani 1 1 d . . . . .
O3 O 0.5539(4) 0.1063(3) 0.8168(2) 0.0645(11) Uani 1 1 d . . . . .
O1 O 0.2241(4) 0.2233(2) 0.8086(3) 0.0651(11) Uani 1 1 d . . . . .
N2 N 0.3294(4) 0.0220(3) 0.8750(3) 0.0528(12) Uani 1 1 d . . . . .
N1 N 0.3864(4) 0.1684(3) 0.9595(3) 0.0553(12) Uani 1 1 d . . . . .
O4 O 0.4822(4) 0.2357(3) 0.7741(3) 0.0708(12) Uani 1 1 d . . . . .
C6 C 0.3677(5) 0.0954(4) 1.0069(4) 0.0534(14) Uani 1 1 d . . . . .
C7 C 0.3351(5) 0.0123(4) 0.9600(3) 0.0494(13) Uani 1 1 d . . . . .
N3 N 0.2990(4) 0.0632(3) 0.7100(3) 0.0585(13) Uani 1 1 d . . . . .
O2 O 0.0388(4) 0.2760(3) 0.8289(3) 0.0824(14) Uani 1 1 d . . . . .
C20 C 0.1637(5) 0.0802(4) 0.6868(4) 0.0630(16) Uani 1 1 d . . . . .
H20A H 0.152406 0.143081 0.671717 0.076 Uiso 1 1 calc R U . . .
H20B H 0.136342 0.044793 0.637202 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5726(6) 0.1838(4) 0.7888(4) 0.0611(15) Uani 1 1 d . . . . .
C2 C 0.4102(5) 0.2476(4) 0.9992(4) 0.0594(15) Uani 1 1 d . . . . .
C11 C 0.3057(6) -0.0494(4) 0.8251(4) 0.0585(15) Uani 1 1 d . . . . .
C10 C 0.2802(6) -0.1323(4) 0.8571(4) 0.0708(18) Uani 1 1 d . . . . .
H10 H 0.260924 -0.180883 0.821352 0.085 Uiso 1 1 calc R U . . .
C8 C 0.3142(6) -0.0701(4) 0.9955(4) 0.0611(16) Uani 1 1 d . . . . .
H8 H 0.320377 -0.077345 1.053726 0.073 Uiso 1 1 calc R U . . .
C26 C 0.0616(6) 0.1192(4) 0.8184(4) 0.0552(15) Uani 1 1 d . . . . .
C4 C 0.4040(6) 0.1782(5) 1.1341(4) 0.0690(17) Uani 1 1 d . . . . .
H4 H 0.411623 0.181648 1.192720 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1087(6) 0.2131(4) 0.8186(4) 0.0586(15) Uani 1 1 d . . . . .
C5 C 0.3780(6) 0.0982(4) 1.0946(4) 0.0611(16) Uani 1 1 d . . . . .
H5 H 0.367312 0.046351 1.125653 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3696(6) 0.0880(4) 0.6384(3) 0.0652(17) Uani 1 1 d . . . . .
H13A H 0.456295 0.075640 0.655167 0.078 Uiso 1 1 calc R U . . .
H13B H 0.361594 0.152353 0.629839 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2838(6) -0.1417(4) 0.9419(4) 0.0699(18) Uani 1 1 d . . . . .
H9 H 0.265581 -0.197148 0.964490 0.084 Uiso 1 1 calc R U . . .
C3 C 0.4188(6) 0.2537(4) 1.0864(4) 0.0676(17) Uani 1 1 d . . . . .
H3 H 0.434504 0.308919 1.112752 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3350(6) 0.0429(4) 0.5549(4) 0.0684(17) Uani 1 1 d D . . . .
C22 C 0.0301(6) -0.0262(5) 0.7564(5) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.042223 -0.067078 0.713866 0.096 Uiso 1 1 calc R U . . .
C1 C 0.4259(7) 0.3293(4) 0.9464(4) 0.0764(19) Uani 1 1 d . . . . .
H1A H 0.442286 0.380602 0.982389 0.115 Uiso 1 1 calc R U . . .
H1B H 0.493899 0.320283 0.913388 0.115 Uiso 1 1 calc R U . . .
H1C H 0.351557 0.339433 0.909457 0.115 Uiso 1 1 calc R U . . .
C12 C 0.3206(6) -0.0322(4) 0.7327(4) 0.0645(17) Uani 1 1 d . . . . .
H12A H 0.403541 -0.049053 0.721520 0.077 Uiso 1 1 calc R U . . .
H12B H 0.262520 -0.069411 0.697802 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3701(7) -0.0429(5) 0.5384(5) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.415491 -0.076421 0.580159 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0832(6) 0.0584(4) 0.7548(4) 0.0626(16) Uani 1 1 d . . . . .
C25 C -0.0126(6) 0.0942(5) 0.8792(5) 0.0765(19) Uani 1 1 d . . . . .
H25 H -0.031655 0.136040 0.919224 0.092 Uiso 1 1 calc R U . . .
C29 C 0.7008(7) 0.2115(5) 0.7759(5) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.756610 0.162658 0.790504 0.144 Uiso 1 1 calc R U . . .
H29B H 0.704251 0.227431 0.717753 0.144 Uiso 1 1 calc R U . . .
H29C H 0.724232 0.262461 0.810973 0.144 Uiso 1 1 calc R U . . .
C19 C 0.2662(8) 0.0867(5) 0.4915(4) 0.101(3) Uani 1 1 d D . . . .
H19 H 0.239145 0.144561 0.501763 0.121 Uiso 1 1 calc R U . . .
C23 C -0.0395(7) -0.0510(5) 0.8188(6) 0.098(3) Uani 1 1 d . . . . .
H23 H -0.073613 -0.108296 0.818606 0.117 Uiso 1 1 calc R U . . .
C16 C 0.3381(8) -0.0798(6) 0.4599(5) 0.095(2) Uani 1 1 d . . . . .
H16 H 0.363370 -0.138060 0.449079 0.115 Uiso 1 1 calc R U . . .
C24 C -0.0593(7) 0.0081(5) 0.8817(5) 0.088(2) Uani 1 1 d . . . . .
H24 H -0.103750 -0.009618 0.925709 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2716(9) -0.0339(7) 0.3987(5) 0.102(3) Uani 1 1 d . . . . .
H17 H 0.251293 -0.060413 0.346174 0.122 Uiso 1 1 calc R U . . .
C18 C 0.2343(10) 0.0500(7) 0.4127(5) 0.123(3) Uani 1 1 d . . . . .
H18 H 0.188186 0.082591 0.370670 0.147 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.974(4) . ?
Ni1 N2 1.983(4) . ?
Ni1 O3 2.120(4) . ?
Ni1 O4 2.121(4) . ?
Ni1 N1 2.176(5) . ?
Ni1 N3 2.213(5) . ?
Ni1 C28 2.465(6) . ?
O3 C28 1.261(7) . ?
O1 C27 1.290(7) . ?
N2 C11 1.336(7) . ?
N2 C7 1.357(6) . ?
N1 C2 1.349(7) . ?
N1 C6 1.350(7) . ?
O4 C28 1.252(7) . ?
C6 C5 1.390(8) . ?
C6 C7 1.469(8) . ?
C7 C8 1.378(7) . ?
N3 C12 1.478(7) . ?
N3 C13 1.487(7) . ?
N3 C20 1.499(7) . ?
O2 C27 1.227(7) . ?
C20 C21 1.498(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C28 C29 1.488(9) . ?
C2 C3 1.387(8) . ?
C2 C1 1.498(8) . ?
C11 C10 1.373(8) . ?
C11 C12 1.519(8) . ?
C10 C9 1.356(9) . ?
C10 H10 0.9300 . ?
C8 C9 1.382(8) . ?
C8 H8 0.9300 . ?
C26 C25 1.375(9) . ?
C26 C21 1.396(8) . ?
C26 C27 1.488(8) . ?
C4 C5 1.362(8) . ?
C4 C3 1.375(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C13 C14 1.502(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C14 C19 1.358(7) . ?
C14 C15 1.366(8) . ?
C22 C23 1.361(10) . ?
C22 C21 1.387(8) . ?
C22 H22 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 C16 1.377(10) . ?
C15 H15 0.9300 . ?
C25 C24 1.380(9) . ?
C25 H25 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C19 C18 1.379(10) . ?
C19 H19 0.9300 . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C16 C17 1.339(11) . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C17 C18 1.338(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N2 115.00(18) . . ?
O1 Ni1 O3 152.09(17) . . ?
N2 Ni1 O3 92.91(17) . . ?
O1 Ni1 O4 90.85(18) . . ?
N2 Ni1 O4 154.15(18) . . ?
O3 Ni1 O4 61.24(16) . . ?
O1 Ni1 N1 90.29(17) . . ?
N2 Ni1 N1 77.29(18) . . ?
O3 Ni1 N1 96.06(16) . . ?
O4 Ni1 N1 103.96(17) . . ?
O1 Ni1 N3 91.75(17) . . ?
N2 Ni1 N3 79.38(17) . . ?
O3 Ni1 N3 93.67(17) . . ?
O4 Ni1 N3 100.82(17) . . ?
N1 Ni1 N3 155.10(18) . . ?
O1 Ni1 C28 121.3(2) . . ?
N2 Ni1 C28 123.6(2) . . ?
O3 Ni1 C28 30.77(17) . . ?
O4 Ni1 C28 30.53(17) . . ?
N1 Ni1 C28 100.17(19) . . ?
N3 Ni1 C28 99.90(19) . . ?
C28 O3 Ni1 89.9(4) . . ?
C27 O1 Ni1 131.7(4) . . ?
C11 N2 C7 119.7(5) . . ?
C11 N2 Ni1 119.8(4) . . ?
C7 N2 Ni1 120.4(4) . . ?
C2 N1 C6 118.3(5) . . ?
C2 N1 Ni1 128.8(4) . . ?
C6 N1 Ni1 112.8(4) . . ?
C28 O4 Ni1 90.1(4) . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 C7 115.8(5) . . ?
C5 C6 C7 121.8(5) . . ?
N2 C7 C8 120.8(5) . . ?
N2 C7 C6 113.7(5) . . ?
C8 C7 C6 125.5(5) . . ?
C12 N3 C13 110.1(5) . . ?
C12 N3 C20 110.4(5) . . ?
C13 N3 C20 109.9(4) . . ?
C12 N3 Ni1 105.2(3) . . ?
C13 N3 Ni1 110.9(4) . . ?
C20 N3 Ni1 110.3(3) . . ?
C21 C20 N3 114.6(5) . . ?
C21 C20 H20A 108.6 . . ?
N3 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
N3 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O4 C28 O3 118.6(6) . . ?
O4 C28 C29 122.1(6) . . ?
O3 C28 C29 119.4(6) . . ?
O4 C28 Ni1 59.4(3) . . ?
O3 C28 Ni1 59.3(3) . . ?
C29 C28 Ni1 174.4(5) . . ?
N1 C2 C3 121.0(6) . . ?
N1 C2 C1 118.2(5) . . ?
C3 C2 C1 120.7(6) . . ?
N2 C11 C10 121.8(6) . . ?
N2 C11 C12 114.1(5) . . ?
C10 C11 C12 123.9(5) . . ?
C9 C10 C11 118.5(6) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C7 C8 C9 118.1(5) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C25 C26 C21 119.5(6) . . ?
C25 C26 C27 118.6(6) . . ?
C21 C26 C27 121.7(6) . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O2 C27 O1 123.4(6) . . ?
O2 C27 C26 119.9(6) . . ?
O1 C27 C26 116.7(5) . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N3 C13 C14 118.0(5) . . ?
N3 C13 H13A 107.8 . . ?
C14 C13 H13A 107.8 . . ?
N3 C13 H13B 107.8 . . ?
C14 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
C10 C9 C8 121.1(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C19 C14 C15 116.6(6) . . ?
C19 C14 C13 120.8(6) . . ?
C15 C14 C13 122.6(6) . . ?
C23 C22 C21 121.6(7) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C12 C11 111.6(5) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 C20 119.1(6) . . ?
C26 C21 C20 122.7(6) . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C19 C18 123.6(7) . . ?
C14 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.0(8) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C6 C5 -3.2(8) . . . . ?
Ni1 N1 C6 C5 179.0(4) . . . . ?
C2 N1 C6 C7 176.6(5) . . . . ?
Ni1 N1 C6 C7 -1.1(6) . . . . ?
C11 N2 C7 C8 -1.4(8) . . . . ?
Ni1 N2 C7 C8 -177.7(4) . . . . ?
C11 N2 C7 C6 177.3(5) . . . . ?
Ni1 N2 C7 C6 0.9(6) . . . . ?
N1 C6 C7 N2 0.2(7) . . . . ?
C5 C6 C7 N2 -179.9(5) . . . . ?
N1 C6 C7 C8 178.8(5) . . . . ?
C5 C6 C7 C8 -1.4(9) . . . . ?
C12 N3 C20 C21 58.9(6) . . . . ?
C13 N3 C20 C21 -179.5(5) . . . . ?
Ni1 N3 C20 C21 -57.0(6) . . . . ?
Ni1 O4 C28 O3 4.9(6) . . . . ?
Ni1 O4 C28 C29 -173.7(6) . . . . ?
Ni1 O3 C28 O4 -4.9(6) . . . . ?
Ni1 O3 C28 C29 173.8(6) . . . . ?
C6 N1 C2 C3 1.8(8) . . . . ?
Ni1 N1 C2 C3 179.1(4) . . . . ?
C6 N1 C2 C1 -177.6(5) . . . . ?
Ni1 N1 C2 C1 -0.2(8) . . . . ?
C7 N2 C11 C10 3.5(9) . . . . ?
Ni1 N2 C11 C10 179.9(5) . . . . ?
C7 N2 C11 C12 -171.4(5) . . . . ?
Ni1 N2 C11 C12 4.9(7) . . . . ?
N2 C11 C10 C9 -2.4(10) . . . . ?
C12 C11 C10 C9 172.1(6) . . . . ?
N2 C7 C8 C9 -1.8(9) . . . . ?
C6 C7 C8 C9 179.7(6) . . . . ?
Ni1 O1 C27 O2 158.8(4) . . . . ?
Ni1 O1 C27 C26 -20.4(8) . . . . ?
C25 C26 C27 O2 -44.4(8) . . . . ?
C21 C26 C27 O2 130.8(6) . . . . ?
C25 C26 C27 O1 134.9(6) . . . . ?
C21 C26 C27 O1 -49.9(8) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
N1 C6 C5 C4 2.2(9) . . . . ?
C7 C6 C5 C4 -177.6(5) . . . . ?
C12 N3 C13 C14 64.7(7) . . . . ?
C20 N3 C13 C14 -57.1(7) . . . . ?
Ni1 N3 C13 C14 -179.3(4) . . . . ?
C11 C10 C9 C8 -1.0(10) . . . . ?
C7 C8 C9 C10 3.0(10) . . . . ?
C5 C4 C3 C2 -1.6(10) . . . . ?
N1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C4 179.9(6) . . . . ?
N3 C13 C14 C19 102.3(8) . . . . ?
N3 C13 C14 C15 -77.7(8) . . . . ?
C13 N3 C12 C11 152.6(5) . . . . ?
C20 N3 C12 C11 -85.9(6) . . . . ?
Ni1 N3 C12 C11 33.1(6) . . . . ?
N2 C11 C12 N3 -27.4(7) . . . . ?
C10 C11 C12 N3 157.8(6) . . . . ?
C19 C14 C15 C16 1.6(11) . . . . ?
C13 C14 C15 C16 -178.4(6) . . . . ?
C23 C22 C21 C26 -1.2(10) . . . . ?
C23 C22 C21 C20 177.1(7) . . . . ?
C25 C26 C21 C22 -1.2(9) . . . . ?
C27 C26 C21 C22 -176.3(6) . . . . ?
C25 C26 C21 C20 -179.4(6) . . . . ?
C27 C26 C21 C20 5.4(9) . . . . ?
N3 C20 C21 C22 -92.8(7) . . . . ?
N3 C20 C21 C26 85.4(7) . . . . ?
C21 C26 C25 C24 4.5(10) . . . . ?
C27 C26 C25 C24 179.7(6) . . . . ?
C15 C14 C19 C18 -1.9(13) . . . . ?
C13 C14 C19 C18 178.2(8) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C14 C15 C16 C17 -0.8(12) . . . . ?
C22 C23 C24 C25 2.8(12) . . . . ?
C26 C25 C24 C23 -5.3(11) . . . . ?
C15 C16 C17 C18 0.0(14) . . . . ?
C16 C17 C18 C19 -0.1(15) . . . . ?
C14 C19 C18 C17 1.1(15) . . . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_CoLfla
_database_code_depnum_ccdc_archive 'CCDC 2203842'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Co N3 O5, C H3 O'
_chemical_formula_sum            'C43 H36 Co N3 O6'
_chemical_formula_weight         749.68

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

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

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

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

_cell_length_a                   9.5859(16)
_cell_length_b                   36.019(4)
_cell_length_c                   10.7112(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.771(18)
_cell_angle_gamma                90
_cell_volume                     3694.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9094
_cell_measurement_theta_min      2.201
_cell_measurement_theta_max      28.283

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43045
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9094
_reflns_number_gt                3694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+0.1462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9094
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.68909(6) 0.09888(2) 0.05053(4) 0.0691(2) Uani 1 1 d . . . . .
O3 O 0.7311(3) 0.13615(7) -0.0811(2) 0.0838(8) Uani 1 1 d . . . . .
O4 O 0.5004(3) 0.09682(7) -0.0753(2) 0.0855(8) Uani 1 1 d . . . . .
O5 O 0.5428(3) 0.16957(7) -0.3587(2) 0.0852(8) Uani 1 1 d . . . . .
N3 N 0.6045(4) 0.13716(7) 0.1973(3) 0.0744(9) Uani 1 1 d . . . . .
O1 O 0.8874(3) 0.10802(8) 0.1270(2) 0.0899(8) Uani 1 1 d . . . . .
N2 N 0.5790(3) 0.06316(8) 0.1627(3) 0.0687(8) Uani 1 1 d . . . . .
N1 N 0.7583(3) 0.04266(8) -0.0014(3) 0.0706(8) Uani 1 1 d . . . . .
C34 C 0.6482(5) 0.16465(10) -0.2712(4) 0.0754(11) Uani 1 1 d . . . . .
C6 C 0.6898(4) 0.01502(10) 0.0555(4) 0.0725(10) Uani 1 1 d . . . . .
C35 C 0.6344(4) 0.14105(9) -0.1712(3) 0.0664(9) Uani 1 1 d . . . . .
C2 C 0.8518(5) 0.03446(12) -0.0887(4) 0.0840(12) Uani 1 1 d . . . . .
C8 C 0.5293(5) 0.00262(12) 0.2301(5) 0.0961(14) Uani 1 1 d . . . . .
H8 H 0.542343 -0.022895 0.224364 0.115 Uiso 1 1 calc R U . . .
C12 C 0.4771(5) 0.11873(11) 0.2401(4) 0.0857(12) Uani 1 1 d . . . . .
H12A H 0.398362 0.125042 0.183781 0.103 Uiso 1 1 calc R U . . .
H12B H 0.457419 0.127784 0.322685 0.103 Uiso 1 1 calc R U . . .
C20 C 0.7083(5) 0.14361(9) 0.3049(3) 0.0823(12) Uani 1 1 d . . . . .
H20A H 0.666679 0.160192 0.363979 0.099 Uiso 1 1 calc R U . . .
H20B H 0.789204 0.156072 0.273612 0.099 Uiso 1 1 calc R U . . .
C26 C 0.8693(5) 0.08797(11) 0.3374(4) 0.0781(11) Uani 1 1 d . . . . .
C11 C 0.4938(5) 0.07749(11) 0.2444(4) 0.0785(11) Uani 1 1 d . . . . .
O2 O 1.0823(4) 0.09741(10) 0.2411(3) 0.1229(12) Uani 1 1 d . . . . .
C22 C 0.6928(5) 0.09914(11) 0.4818(3) 0.0881(13) Uani 1 1 d . . . . .
H22 H 0.619906 0.113704 0.508591 0.106 Uiso 1 1 calc R U . . .
C13 C 0.5703(5) 0.17387(10) 0.1376(3) 0.0874(13) Uani 1 1 d . . . . .
H13A H 0.506614 0.169488 0.065983 0.105 Uiso 1 1 calc R U . . .
H13B H 0.655601 0.184033 0.106297 0.105 Uiso 1 1 calc R U . . .
C36 C 0.5106(4) 0.11965(10) -0.1630(3) 0.0715(10) Uani 1 1 d . . . . .
C33 C 0.7702(5) 0.18650(11) -0.3033(4) 0.0890(13) Uani 1 1 d . . . . .
C7 C 0.5959(4) 0.02620(10) 0.1530(4) 0.0738(11) Uani 1 1 d . . . . .
C21 C 0.7571(5) 0.10879(9) 0.3739(3) 0.0737(11) Uani 1 1 d . . . . .
C42 C 0.3999(4) 0.12448(11) -0.2615(4) 0.0780(11) Uani 1 1 d . . . . .
C41 C 0.4208(5) 0.14947(12) -0.3543(4) 0.0797(11) Uani 1 1 d . . . . .
C10 C 0.4213(5) 0.05494(14) 0.3242(4) 0.1039(15) Uani 1 1 d . . . . .
H10 H 0.360739 0.064870 0.380751 0.125 Uiso 1 1 calc R U . . .
C1 C 0.9292(5) 0.06603(13) -0.1438(4) 0.0995(14) Uani 1 1 d . . . . .
H1A H 0.991516 0.056633 -0.203816 0.149 Uiso 1 1 calc R U . . .
H1B H 0.863813 0.082842 -0.184399 0.149 Uiso 1 1 calc R U . . .
H1C H 0.981839 0.078877 -0.078734 0.149 Uiso 1 1 calc R U . . .
C27 C 0.9521(5) 0.09810(12) 0.2266(4) 0.0867(12) Uani 1 1 d . . . . .
C14 C 0.5065(7) 0.20282(11) 0.2185(4) 0.0933(15) Uani 1 1 d . . . . .
C5 C 0.7091(5) -0.02183(11) 0.0227(5) 0.0942(14) Uani 1 1 d . . . . .
H5 H 0.660243 -0.040640 0.060940 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3247(5) 0.15562(14) -0.4518(4) 0.1018(15) Uani 1 1 d . . . . .
H40 H 0.341329 0.173331 -0.512486 0.122 Uiso 1 1 calc R U . . .
C3 C 0.8743(5) -0.00238(14) -0.1207(4) 0.1010(15) Uani 1 1 d . . . . .
H3 H 0.939532 -0.008092 -0.179266 0.121 Uiso 1 1 calc R U . . .
C25 C 0.9124(6) 0.05711(12) 0.4093(5) 0.1029(15) Uani 1 1 d . . . . .
H25 H 0.988370 0.043091 0.385968 0.123 Uiso 1 1 calc R U . . .
C4 C 0.8020(6) -0.03006(14) -0.0675(5) 0.1080(17) Uani 1 1 d . . . . .
H4 H 0.815140 -0.054552 -0.091870 0.130 Uiso 1 1 calc R U . . .
C23 C 0.7343(6) 0.06825(13) 0.5510(4) 0.1065(16) Uani 1 1 d . . . . .
H23 H 0.688242 0.061717 0.622225 0.128 Uiso 1 1 calc R U . . .
C19 C 0.5897(6) 0.22919(12) 0.2821(4) 0.1081(16) Uani 1 1 d . . . . .
H19 H 0.685678 0.229182 0.272627 0.130 Uiso 1 1 calc R U . . .
C39 C 0.2059(6) 0.13551(18) -0.4578(5) 0.126(2) Uani 1 1 d . . . . .
H39 H 0.141481 0.138843 -0.524594 0.152 Uiso 1 1 calc R U . . .
C24 C 0.8438(6) 0.04753(13) 0.5132(5) 0.1123(18) Uani 1 1 d . . . . .
H24 H 0.871892 0.026635 0.558806 0.135 Uiso 1 1 calc R U . . .
C9 C 0.4432(6) 0.01697(14) 0.3159(5) 0.1132(17) Uani 1 1 d . . . . .
H9 H 0.398557 0.001053 0.369550 0.136 Uiso 1 1 calc R U . . .
C15 C 0.3654(7) 0.20394(13) 0.2314(4) 0.1156(18) Uani 1 1 d . . . . .
H15 H 0.308216 0.186787 0.189005 0.139 Uiso 1 1 calc R U . . .
C18 C 0.5324(9) 0.25512(15) 0.3582(6) 0.137(2) Uani 1 1 d . . . . .
H18 H 0.589047 0.272204 0.401556 0.164 Uiso 1 1 calc R U . . .
C37 C 0.2761(5) 0.10460(14) -0.2670(5) 0.1134(17) Uani 1 1 d . . . . .
H37 H 0.258280 0.087606 -0.204354 0.136 Uiso 1 1 calc R U . . .
C17 C 0.3922(10) 0.25555(18) 0.3696(6) 0.145(3) Uani 1 1 d . . . . .
H17 H 0.353805 0.273280 0.420913 0.173 Uiso 1 1 calc R U . . .
C29 C 0.8845(9) 0.22923(18) -0.4385(6) 0.154(3) Uani 1 1 d . . . . .
H29 H 0.880581 0.244341 -0.508993 0.185 Uiso 1 1 calc R U . . .
C28 C 0.7670(6) 0.20932(13) -0.4075(4) 0.1170(18) Uani 1 1 d . . . . .
H28 H 0.685194 0.211327 -0.457404 0.140 Uiso 1 1 calc R U . . .
C38 C 0.1785(5) 0.10985(18) -0.3651(6) 0.140(2) Uani 1 1 d . . . . .
H38 H 0.095698 0.096362 -0.368949 0.168 Uiso 1 1 calc R U . . .
C16 C 0.3056(7) 0.23084(17) 0.3083(6) 0.140(2) Uani 1 1 d . . . . .
H16 H 0.209598 0.231699 0.316934 0.168 Uiso 1 1 calc R U . . .
C32 C 0.8957(7) 0.18446(17) -0.2316(6) 0.146(2) Uani 1 1 d . . . . .
H32 H 0.902783 0.169098 -0.161774 0.175 Uiso 1 1 calc R U . . .
C30 C 1.0021(9) 0.2270(2) -0.3688(8) 0.182(3) Uani 1 1 d . . . . .
H30 H 1.080160 0.240256 -0.391369 0.218 Uiso 1 1 calc R U . . .
C31 C 1.0097(7) 0.2054(2) -0.2648(7) 0.204(4) Uani 1 1 d . . . . .
H31 H 1.092073 0.204640 -0.215247 0.245 Uiso 1 1 calc R U . . .
C1S C 0.1881(7) 0.1365(2) 0.0556(8) 0.178(3) Uani 1 1 d . . . . .
H1S1 H 0.189720 0.137210 0.145262 0.267 Uiso 1 1 calc R U . . .
H1S2 H 0.281079 0.139974 0.028114 0.267 Uiso 1 1 calc R U . . .
H1S3 H 0.152943 0.112909 0.026786 0.267 Uiso 1 1 calc R U . . .
O1S O 0.1105(11) 0.1619(3) 0.0120(11) 0.405(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.002(2) . ?
Co1 O1 2.059(3) . ?
Co1 N2 2.082(3) . ?
Co1 O4 2.204(3) . ?
Co1 N1 2.211(3) . ?
Co1 N3 2.270(3) . ?
O3 C35 1.318(4) . ?
O4 C36 1.256(4) . ?
O5 C34 1.356(4) . ?
O5 C41 1.378(5) . ?
N3 C12 1.482(5) . ?
N3 C13 1.498(4) . ?
N3 C20 1.503(5) . ?
O1 C27 1.260(5) . ?
N2 C11 1.330(5) . ?
N2 C7 1.346(4) . ?
N1 C6 1.354(5) . ?
N1 C2 1.358(5) . ?
C34 C35 1.379(5) . ?
C34 C33 1.464(5) . ?
C6 C5 1.388(5) . ?
C6 C7 1.468(5) . ?
C35 C36 1.422(5) . ?
C2 C3 1.390(6) . ?
C2 C1 1.495(6) . ?
C8 C7 1.365(5) . ?
C8 C9 1.366(6) . ?
C8 H8 0.9300 . ?
C12 C11 1.495(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 C21 1.518(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C26 C21 1.383(5) . ?
C26 C25 1.403(5) . ?
C26 C27 1.504(6) . ?
C11 C10 1.390(5) . ?
O2 C27 1.251(5) . ?
C22 C21 1.380(5) . ?
C22 C23 1.385(5) . ?
C22 H22 0.9300 . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C36 C42 1.470(5) . ?
C33 C28 1.386(5) . ?
C33 C32 1.398(6) . ?
C42 C41 1.364(5) . ?
C42 C37 1.385(5) . ?
C41 C40 1.377(5) . ?
C10 C9 1.387(6) . ?
C10 H10 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 C15 1.366(6) . ?
C14 C19 1.396(6) . ?
C5 C4 1.378(6) . ?
C5 H5 0.9300 . ?
C40 C39 1.349(6) . ?
C40 H40 0.9300 . ?
C3 C4 1.355(6) . ?
C3 H3 0.9300 . ?
C25 C24 1.365(6) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C19 C18 1.373(7) . ?
C19 H19 0.9300 . ?
C39 C38 1.390(7) . ?
C39 H39 0.9300 . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
C15 C16 1.411(7) . ?
C15 H15 0.9300 . ?
C18 C17 1.355(9) . ?
C18 H18 0.9300 . ?
C37 C38 1.386(6) . ?
C37 H37 0.9300 . ?
C17 C16 1.364(8) . ?
C17 H17 0.9300 . ?
C29 C30 1.324(8) . ?
C29 C28 1.389(7) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C38 H38 0.9300 . ?
C16 H16 0.9300 . ?
C32 C31 1.388(7) . ?
C32 H32 0.9300 . ?
C30 C31 1.358(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C1S O1S 1.255(9) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O1 87.67(11) . . ?
O3 Co1 N2 161.04(11) . . ?
O1 Co1 N2 110.68(11) . . ?
O3 Co1 O4 77.24(10) . . ?
O1 Co1 O4 164.33(10) . . ?
N2 Co1 O4 84.74(10) . . ?
O3 Co1 N1 111.35(12) . . ?
O1 Co1 N1 87.93(11) . . ?
N2 Co1 N1 75.29(13) . . ?
O4 Co1 N1 93.59(10) . . ?
O3 Co1 N3 99.85(11) . . ?
O1 Co1 N3 88.94(12) . . ?
N2 Co1 N3 76.56(12) . . ?
O4 Co1 N3 97.69(11) . . ?
N1 Co1 N3 148.47(11) . . ?
C35 O3 Co1 116.6(2) . . ?
C36 O4 Co1 110.1(2) . . ?
C34 O5 C41 120.9(3) . . ?
C12 N3 C13 111.2(3) . . ?
C12 N3 C20 110.9(3) . . ?
C13 N3 C20 108.3(3) . . ?
C12 N3 Co1 105.6(2) . . ?
C13 N3 Co1 108.6(2) . . ?
C20 N3 Co1 112.3(2) . . ?
C27 O1 Co1 134.3(3) . . ?
C11 N2 C7 121.0(3) . . ?
C11 N2 Co1 119.0(2) . . ?
C7 N2 Co1 120.0(3) . . ?
C6 N1 C2 120.0(4) . . ?
C6 N1 Co1 113.7(3) . . ?
C2 N1 Co1 126.0(3) . . ?
O5 C34 C35 121.4(4) . . ?
O5 C34 C33 110.2(3) . . ?
C35 C34 C33 128.4(4) . . ?
N1 C6 C5 121.1(4) . . ?
N1 C6 C7 116.5(3) . . ?
C5 C6 C7 122.5(4) . . ?
O3 C35 C34 124.1(4) . . ?
O3 C35 C36 116.2(3) . . ?
C34 C35 C36 119.6(4) . . ?
N1 C2 C3 119.5(4) . . ?
N1 C2 C1 117.6(4) . . ?
C3 C2 C1 122.9(5) . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C12 C11 111.5(3) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N3 C20 C21 115.0(3) . . ?
N3 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
N3 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C26 C25 119.1(4) . . ?
C21 C26 C27 122.6(4) . . ?
C25 C26 C27 118.2(4) . . ?
N2 C11 C10 121.3(4) . . ?
N2 C11 C12 115.7(3) . . ?
C10 C11 C12 122.9(4) . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
N3 C13 C14 116.9(3) . . ?
N3 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N3 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
O4 C36 C35 119.8(4) . . ?
O4 C36 C42 122.3(4) . . ?
C35 C36 C42 117.9(3) . . ?
C28 C33 C32 117.3(4) . . ?
C28 C33 C34 121.4(5) . . ?
C32 C33 C34 121.3(4) . . ?
N2 C7 C8 120.5(4) . . ?
N2 C7 C6 114.0(3) . . ?
C8 C7 C6 125.5(4) . . ?
C22 C21 C26 119.0(4) . . ?
C22 C21 C20 118.4(4) . . ?
C26 C21 C20 122.4(4) . . ?
C41 C42 C37 117.8(4) . . ?
C41 C42 C36 118.4(4) . . ?
C37 C42 C36 123.8(4) . . ?
C42 C41 O5 121.8(4) . . ?
C42 C41 C40 122.9(4) . . ?
O5 C41 C40 115.3(4) . . ?
C9 C10 C11 117.1(5) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C27 O1 123.9(5) . . ?
O2 C27 C26 117.3(4) . . ?
O1 C27 C26 118.7(4) . . ?
C15 C14 C19 118.4(5) . . ?
C15 C14 C13 120.7(5) . . ?
C19 C14 C13 120.9(5) . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C39 C40 C41 118.8(5) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C24 C23 C22 119.1(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C18 C19 C14 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C40 C39 C38 120.7(5) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C8 C9 C10 120.9(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C42 C37 C38 120.5(4) . . ?
C42 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C33 C28 C29 120.8(5) . . ?
C33 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C37 C38 C39 119.2(5) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C17 C16 C15 118.3(7) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 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
C41 O5 C34 C35 -3.8(5) . . . . ?
C41 O5 C34 C33 174.6(3) . . . . ?
C2 N1 C6 C5 -2.6(5) . . . . ?
Co1 N1 C6 C5 172.6(3) . . . . ?
C2 N1 C6 C7 177.1(3) . . . . ?
Co1 N1 C6 C7 -7.7(4) . . . . ?
Co1 O3 C35 C34 -177.7(3) . . . . ?
Co1 O3 C35 C36 1.0(4) . . . . ?
O5 C34 C35 O3 -177.5(3) . . . . ?
C33 C34 C35 O3 4.5(6) . . . . ?
O5 C34 C35 C36 3.9(6) . . . . ?
C33 C34 C35 C36 -174.2(4) . . . . ?
C6 N1 C2 C3 1.3(6) . . . . ?
Co1 N1 C2 C3 -173.3(3) . . . . ?
C6 N1 C2 C1 -177.1(3) . . . . ?
Co1 N1 C2 C1 8.3(5) . . . . ?
C13 N3 C12 C11 153.9(3) . . . . ?
C20 N3 C12 C11 -85.6(4) . . . . ?
Co1 N3 C12 C11 36.3(3) . . . . ?
C12 N3 C20 C21 59.3(4) . . . . ?
C13 N3 C20 C21 -178.5(3) . . . . ?
Co1 N3 C20 C21 -58.6(4) . . . . ?
C7 N2 C11 C10 1.3(6) . . . . ?
Co1 N2 C11 C10 -177.9(3) . . . . ?
C7 N2 C11 C12 -176.1(3) . . . . ?
Co1 N2 C11 C12 4.7(5) . . . . ?
N3 C12 C11 N2 -29.5(5) . . . . ?
N3 C12 C11 C10 153.2(4) . . . . ?
C12 N3 C13 C14 61.7(5) . . . . ?
C20 N3 C13 C14 -60.4(5) . . . . ?
Co1 N3 C13 C14 177.4(4) . . . . ?
Co1 O4 C36 C35 2.1(4) . . . . ?
Co1 O4 C36 C42 -179.9(3) . . . . ?
O3 C35 C36 O4 -2.2(5) . . . . ?
C34 C35 C36 O4 176.6(3) . . . . ?
O3 C35 C36 C42 179.7(3) . . . . ?
C34 C35 C36 C42 -1.5(5) . . . . ?
O5 C34 C33 C28 2.2(6) . . . . ?
C35 C34 C33 C28 -179.5(4) . . . . ?
O5 C34 C33 C32 -176.2(4) . . . . ?
C35 C34 C33 C32 2.1(7) . . . . ?
C11 N2 C7 C8 -2.3(6) . . . . ?
Co1 N2 C7 C8 176.9(3) . . . . ?
C11 N2 C7 C6 178.0(3) . . . . ?
Co1 N2 C7 C6 -2.8(4) . . . . ?
C9 C8 C7 N2 1.2(6) . . . . ?
C9 C8 C7 C6 -179.2(4) . . . . ?
N1 C6 C7 N2 7.1(5) . . . . ?
C5 C6 C7 N2 -173.3(3) . . . . ?
N1 C6 C7 C8 -172.6(4) . . . . ?
C5 C6 C7 C8 7.1(6) . . . . ?
C23 C22 C21 C26 -2.8(6) . . . . ?
C23 C22 C21 C20 -178.4(4) . . . . ?
C25 C26 C21 C22 1.5(6) . . . . ?
C27 C26 C21 C22 -175.4(4) . . . . ?
C25 C26 C21 C20 177.0(4) . . . . ?
C27 C26 C21 C20 0.0(6) . . . . ?
N3 C20 C21 C22 -96.9(4) . . . . ?
N3 C20 C21 C26 87.6(5) . . . . ?
O4 C36 C42 C41 -178.9(4) . . . . ?
C35 C36 C42 C41 -0.8(6) . . . . ?
O4 C36 C42 C37 -0.1(7) . . . . ?
C35 C36 C42 C37 177.9(4) . . . . ?
C37 C42 C41 O5 -177.8(4) . . . . ?
C36 C42 C41 O5 1.0(6) . . . . ?
C37 C42 C41 C40 0.1(7) . . . . ?
C36 C42 C41 C40 179.0(4) . . . . ?
C34 O5 C41 C42 1.3(6) . . . . ?
C34 O5 C41 C40 -176.8(3) . . . . ?
N2 C11 C10 C9 0.8(7) . . . . ?
C12 C11 C10 C9 178.0(4) . . . . ?
Co1 O1 C27 O2 158.6(3) . . . . ?
Co1 O1 C27 C26 -24.1(6) . . . . ?
C21 C26 C27 O2 133.3(4) . . . . ?
C25 C26 C27 O2 -43.7(5) . . . . ?
C21 C26 C27 O1 -44.1(5) . . . . ?
C25 C26 C27 O1 138.9(4) . . . . ?
N3 C13 C14 C15 -86.2(5) . . . . ?
N3 C13 C14 C19 93.9(5) . . . . ?
N1 C6 C5 C4 1.4(6) . . . . ?
C7 C6 C5 C4 -178.3(4) . . . . ?
C42 C41 C40 C39 -1.6(7) . . . . ?
O5 C41 C40 C39 176.5(5) . . . . ?
N1 C2 C3 C4 1.2(7) . . . . ?
C1 C2 C3 C4 179.6(4) . . . . ?
C21 C26 C25 C24 0.6(7) . . . . ?
C27 C26 C25 C24 177.7(4) . . . . ?
C2 C3 C4 C5 -2.5(7) . . . . ?
C6 C5 C4 C3 1.2(7) . . . . ?
C21 C22 C23 C24 1.8(7) . . . . ?
C15 C14 C19 C18 1.6(7) . . . . ?
C13 C14 C19 C18 -178.5(4) . . . . ?
C41 C40 C39 C38 2.1(9) . . . . ?
C22 C23 C24 C25 0.5(8) . . . . ?
C26 C25 C24 C23 -1.7(8) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C11 C10 C9 C8 -1.9(8) . . . . ?
C19 C14 C15 C16 -0.8(7) . . . . ?
C13 C14 C15 C16 179.4(4) . . . . ?
C14 C19 C18 C17 -1.4(8) . . . . ?
C41 C42 C37 C38 0.9(8) . . . . ?
C36 C42 C37 C38 -177.9(5) . . . . ?
C19 C18 C17 C16 0.4(10) . . . . ?
C32 C33 C28 C29 0.0(8) . . . . ?
C34 C33 C28 C29 -178.5(5) . . . . ?
C30 C29 C28 C33 -0.2(11) . . . . ?
C42 C37 C38 C39 -0.4(9) . . . . ?
C40 C39 C38 C37 -1.1(10) . . . . ?
C18 C17 C16 C15 0.4(10) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C28 C33 C32 C31 1.2(9) . . . . ?
C34 C33 C32 C31 179.7(6) . . . . ?
C28 C29 C30 C31 -0.7(14) . . . . ?
C29 C30 C31 C32 2.0(15) . . . . ?
C33 C32 C31 C30 -2.2(13) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_CuLOAc
_database_code_depnum_ccdc_archive 'CCDC 2203840'
loop_
_audit_author_name
_audit_author_address
'Sukanta Mandal'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H27 Cu N3 O4, C H2 Cl2, 2(H2 O)'
_chemical_formula_sum            'C30 H33 Cl2 Cu N3 O6'
_chemical_formula_weight         666.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.119(2)
_cell_length_b                   32.781(7)
_cell_length_c                   9.975(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.32(3)
_cell_angle_gamma                90
_cell_volume                     2889.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8746
_cell_measurement_theta_min      2.197
_cell_measurement_theta_max      31.389
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.991
_shelx_estimated_absorpt_T_min   0.6304
_shelx_estimated_absorpt_T_max   0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42404
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         31.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8746
_reflns_number_gt                7257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker Saint Plus'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows ver 2014.1 University of Glasgow 2014'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+2.0298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8746
_refine_ls_number_parameters     395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22382(2) 0.08520(2) 0.20191(2) 0.00999(7) Uani 1 1 d . . . . .
N2 N 0.05314(16) 0.08640(4) 0.04503(15) 0.0123(3) Uani 1 1 d . . . . .
O2 O 0.62462(14) 0.12442(4) 0.14839(14) 0.0185(3) Uani 1 1 d . . . . .
O3 O 0.25360(13) 0.06357(4) 0.39665(13) 0.0146(2) Uani 1 1 d . . . . .
O1 O 0.43678(13) 0.10659(4) 0.23923(13) 0.0147(2) Uani 1 1 d . . . . .
N3 N 0.14223(15) 0.14276(4) 0.23247(14) 0.0104(3) Uani 1 1 d . . . . .
O4 O 0.00682(14) 0.05592(4) 0.34834(14) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.26221(17) 0.03310(5) 0.10506(16) 0.0158(3) Uani 1 1 d . . . . .
C12 C -0.01909(18) 0.14346(5) 0.15654(18) 0.0140(3) Uani 1 1 d . . . . .
H12A H -0.048473 0.171119 0.127210 0.017 Uiso 1 1 calc R U . . .
H12B H -0.081013 0.134526 0.217282 0.017 Uiso 1 1 calc R U . . .
C20 C 0.23063(18) 0.17340(5) 0.17551(17) 0.0123(3) Uani 1 1 d . . . . .
H20A H 0.328748 0.176685 0.239962 0.015 Uiso 1 1 calc R U . . .
H20B H 0.178768 0.199437 0.168705 0.015 Uiso 1 1 calc R U . . .
C26 C 0.37719(18) 0.13964(5) 0.02262(17) 0.0128(3) Uani 1 1 d . . . . .
C28 C 0.13253(19) 0.05489(5) 0.42903(18) 0.0143(3) Uani 1 1 d . . . . .
C21 C 0.25406(18) 0.16275(5) 0.03687(17) 0.0117(3) Uani 1 1 d . . . . .
C13 C 0.16188(19) 0.15056(5) 0.38251(17) 0.0131(3) Uani 1 1 d . . . . .
H13A H 0.261104 0.140671 0.430935 0.016 Uiso 1 1 calc R U . . .
H13B H 0.087619 0.134384 0.413707 0.016 Uiso 1 1 calc R U . . .
C14 C 0.1478(2) 0.19383(6) 0.42557(18) 0.0149(3) Uani 1 1 d . . . . .
C27 C 0.48858(18) 0.12244(5) 0.14534(18) 0.0130(3) Uani 1 1 d . . . . .
C11 C -0.04546(18) 0.11635(6) 0.03375(18) 0.0137(3) Uani 1 1 d . . . . .
C22 C 0.1568(2) 0.17825(6) -0.08099(18) 0.0156(3) Uani 1 1 d . . . . .
H22 H 0.076152 0.194593 -0.072652 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1621(2) 0.02765(6) -0.01783(19) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.0432(2) 0.05835(6) -0.05257(18) 0.0163(3) Uani 1 1 d . . . . .
C23 C 0.1770(2) 0.16996(7) -0.21008(19) 0.0219(4) Uani 1 1 d . . . . .
H23 H 0.108500 0.179884 -0.288365 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3989(2) 0.13255(6) -0.10735(19) 0.0175(4) Uani 1 1 d . . . . .
H25 H 0.482944 0.117738 -0.116414 0.021 Uiso 1 1 calc R U . . .
C15 C 0.0114(2) 0.21404(6) 0.4025(2) 0.0207(4) Uani 1 1 d . . . . .
H15 H -0.076738 0.201112 0.354468 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2756(2) 0.21368(6) 0.49857(19) 0.0188(4) Uani 1 1 d . . . . .
H19 H 0.368744 0.200567 0.514688 0.023 Uiso 1 1 calc R U . . .
C10 C -0.1634(2) 0.11990(7) -0.0817(2) 0.0220(4) Uani 1 1 d . . . . .
H10 H -0.232550 0.141178 -0.090365 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2681(2) 0.25247(6) 0.5480(2) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.355441 0.265183 0.598785 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3725(2) 0.00593(6) 0.1478(2) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.1707(3) -0.00499(6) -0.1020(2) 0.0265(5) Uani 1 1 d . . . . .
H5 H 0.099937 -0.008328 -0.186125 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2983(2) 0.14704(6) -0.2236(2) 0.0220(4) Uani 1 1 d . . . . .
H24 H 0.312331 0.141342 -0.310910 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0046(2) 0.25337(7) 0.4502(2) 0.0261(4) Uani 1 1 d . . . . .
H16 H -0.087800 0.266899 0.432543 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0728(2) 0.06009(7) -0.1701(2) 0.0252(4) Uani 1 1 d . . . . .
H8 H -0.081150 0.040531 -0.239102 0.030 Uiso 1 1 calc R U . . .
C9 C -0.1763(2) 0.09119(7) -0.1840(2) 0.0267(5) Uani 1 1 d . . . . .
H9 H -0.255502 0.092805 -0.263149 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1322(3) 0.27251(7) 0.5228(2) 0.0274(4) Uani 1 1 d . . . . .
H17 H 0.127096 0.298963 0.554983 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4783(2) 0.01146(7) 0.2848(2) 0.0275(4) Uani 1 1 d . . . . .
H1A H 0.551014 -0.010293 0.301296 0.041 Uiso 1 1 calc R U . . .
H1B H 0.529755 0.037098 0.287046 0.041 Uiso 1 1 calc R U . . .
H1C H 0.422910 0.011187 0.355031 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2859(3) -0.03251(7) -0.0593(3) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.295229 -0.054669 -0.114760 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3861(3) -0.02711(6) 0.0647(3) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.464544 -0.045682 0.094376 0.037 Uiso 1 1 calc R U . . .
C29 C 0.1448(2) 0.04382(9) 0.5770(2) 0.0335(5) Uani 1 1 d . . . . .
H29A H 0.249225 0.044280 0.627221 0.050 Uiso 1 1 calc R U . . .
H29B H 0.088840 0.063120 0.617099 0.050 Uiso 1 1 calc R U . . .
H29C H 0.104271 0.016980 0.581600 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.62386(6) 0.20960(2) 0.38887(7) 0.03670(14) Uani 1 1 d . . . . .
Cl2 Cl 0.72104(13) 0.21083(3) 0.68671(8) 0.0696(3) Uani 1 1 d . . . . .
C1S C 0.6937(3) 0.18089(8) 0.5399(3) 0.0410(6) Uani 1 1 d . . . . .
H1S1 H 0.622643 0.159244 0.544806 0.049 Uiso 1 1 calc R U . . .
H1S2 H 0.788914 0.168375 0.536017 0.049 Uiso 1 1 calc R U . . .
O1W O 0.5331(2) 0.09095(6) 0.56145(17) 0.0309(4) Uani 1 1 d . . . . .
O2W O -0.22887(19) 0.09803(6) 0.41830(18) 0.0325(4) Uani 1 1 d . . . . .
H2WA H -0.164(4) 0.0819(10) 0.406(3) 0.041(8) Uiso 1 1 d . . . . .
H2WB H -0.271(4) 0.1046(10) 0.353(4) 0.040(9) Uiso 1 1 d . . . . .
H1WB H 0.595(4) 0.0902(10) 0.506(4) 0.059(10) Uiso 1 1 d . . . . .
H1WA H 0.460(4) 0.0826(9) 0.524(3) 0.041(9) 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
Cu1 N2 1.9152(16) . ?
Cu1 O1 2.0109(13) . ?
Cu1 O3 2.0222(13) . ?
Cu1 N1 2.0346(16) . ?
Cu1 N3 2.0782(15) . ?
N2 C11 1.317(2) . ?
N2 C7 1.326(2) . ?
O2 C27 1.235(2) . ?
O3 C28 1.257(2) . ?
O1 C27 1.261(2) . ?
N3 C12 1.479(2) . ?
N3 C13 1.485(2) . ?
N3 C20 1.486(2) . ?
O4 C28 1.227(2) . ?
N1 C2 1.332(3) . ?
N1 C6 1.347(2) . ?
C12 C11 1.484(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C20 C21 1.492(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C26 C25 1.379(2) . ?
C26 C21 1.390(2) . ?
C26 C27 1.494(2) . ?
C28 C29 1.497(3) . ?
C21 C22 1.383(2) . ?
C13 C14 1.497(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.376(3) . ?
C14 C15 1.377(3) . ?
C11 C10 1.372(2) . ?
C22 C23 1.373(3) . ?
C22 H22 0.9300 . ?
C6 C5 1.374(3) . ?
C6 C7 1.457(3) . ?
C7 C8 1.372(3) . ?
C23 C24 1.371(3) . ?
C23 H23 0.9300 . ?
C25 C24 1.373(3) . ?
C25 H25 0.9300 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.372(3) . ?
C19 H19 0.9300 . ?
C10 C9 1.372(3) . ?
C10 H10 0.9300 . ?
C18 C17 1.370(3) . ?
C18 H18 0.9300 . ?
C2 C3 1.388(3) . ?
C2 C1 1.476(3) . ?
C5 C4 1.370(4) . ?
C5 H5 0.9300 . ?
C24 H24 0.9300 . ?
C16 C17 1.362(3) . ?
C16 H16 0.9300 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 C3 1.355(4) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Cl1 C1S 1.757(3) . ?
Cl2 C1S 1.729(3) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
O1W H1WB 0.88(4) . ?
O1W H1WA 0.73(3) . ?
O2W H2WA 0.82(3) . ?
O2W H2WB 0.70(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 O1 134.15(6) . . ?
N2 Cu1 O3 132.93(6) . . ?
O1 Cu1 O3 92.89(6) . . ?
N2 Cu1 N1 80.20(7) . . ?
O1 Cu1 N1 96.24(6) . . ?
O3 Cu1 N1 99.43(6) . . ?
N2 Cu1 N3 81.55(7) . . ?
O1 Cu1 N3 91.19(6) . . ?
O3 Cu1 N3 98.35(6) . . ?
N1 Cu1 N3 160.33(6) . . ?
C11 N2 C7 122.20(16) . . ?
C11 N2 Cu1 119.00(12) . . ?
C7 N2 Cu1 118.68(13) . . ?
C28 O3 Cu1 114.11(11) . . ?
C27 O1 Cu1 121.89(11) . . ?
C12 N3 C13 111.73(13) . . ?
C12 N3 C20 111.02(13) . . ?
C13 N3 C20 109.12(13) . . ?
C12 N3 Cu1 106.60(11) . . ?
C13 N3 Cu1 110.24(11) . . ?
C20 N3 Cu1 108.05(10) . . ?
C2 N1 C6 119.36(17) . . ?
C2 N1 Cu1 127.91(14) . . ?
C6 N1 Cu1 112.71(13) . . ?
N3 C12 C11 110.55(14) . . ?
N3 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C20 C21 114.32(14) . . ?
N3 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
N3 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C25 C26 C21 119.71(16) . . ?
C25 C26 C27 118.67(16) . . ?
C21 C26 C27 121.62(15) . . ?
O4 C28 O3 124.21(17) . . ?
O4 C28 C29 118.90(17) . . ?
O3 C28 C29 116.87(16) . . ?
C22 C21 C26 118.53(16) . . ?
C22 C21 C20 119.56(15) . . ?
C26 C21 C20 121.78(15) . . ?
N3 C13 C14 117.06(14) . . ?
N3 C13 H13A 108.0 . . ?
C14 C13 H13A 108.0 . . ?
N3 C13 H13B 108.0 . . ?
C14 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C19 C14 C15 118.21(18) . . ?
C19 C14 C13 118.59(16) . . ?
C15 C14 C13 123.10(17) . . ?
O2 C27 O1 124.20(16) . . ?
O2 C27 C26 118.38(16) . . ?
O1 C27 C26 117.42(14) . . ?
N2 C11 C10 120.76(18) . . ?
N2 C11 C12 114.08(15) . . ?
C10 C11 C12 125.12(17) . . ?
C23 C22 C21 121.21(17) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C7 114.94(16) . . ?
C5 C6 C7 122.97(19) . . ?
N2 C7 C8 119.79(19) . . ?
N2 C7 C6 113.12(16) . . ?
C8 C7 C6 127.08(18) . . ?
C24 C23 C22 119.99(17) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C25 C26 120.93(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C14 C15 C16 120.47(19) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C18 C19 C14 121.19(19) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C9 C10 C11 118.1(2) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N1 C2 C3 120.2(2) . . ?
N1 C2 C1 118.87(18) . . ?
C3 C2 C1 120.9(2) . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C23 C24 C25 119.56(17) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C7 C8 C9 118.87(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 120.23(18) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl2 C1S Cl1 111.60(14) . . ?
Cl2 C1S H1S1 109.3 . . ?
Cl1 C1S H1S1 109.3 . . ?
Cl2 C1S H1S2 109.3 . . ?
Cl1 C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108.0 . . ?
H1WB O1W H1WA 108(3) . . ?
H2WA O2W H2WB 108(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N3 C12 C11 -150.85(14) . . . . ?
C20 N3 C12 C11 87.08(17) . . . . ?
Cu1 N3 C12 C11 -30.36(16) . . . . ?
C12 N3 C20 C21 -71.75(18) . . . . ?
C13 N3 C20 C21 164.68(14) . . . . ?
Cu1 N3 C20 C21 44.82(16) . . . . ?
Cu1 O3 C28 O4 5.8(2) . . . . ?
Cu1 O3 C28 C29 -172.39(15) . . . . ?
C25 C26 C21 C22 -0.4(3) . . . . ?
C27 C26 C21 C22 179.02(16) . . . . ?
C25 C26 C21 C20 -176.26(16) . . . . ?
C27 C26 C21 C20 3.1(3) . . . . ?
N3 C20 C21 C22 95.49(19) . . . . ?
N3 C20 C21 C26 -88.68(19) . . . . ?
C12 N3 C13 C14 -77.34(19) . . . . ?
C20 N3 C13 C14 45.81(19) . . . . ?
Cu1 N3 C13 C14 164.32(12) . . . . ?
N3 C13 C14 C19 -110.40(19) . . . . ?
N3 C13 C14 C15 73.4(2) . . . . ?
Cu1 O1 C27 O2 -156.52(14) . . . . ?
Cu1 O1 C27 C26 23.2(2) . . . . ?
C25 C26 C27 O2 42.1(2) . . . . ?
C21 C26 C27 O2 -137.35(18) . . . . ?
C25 C26 C27 O1 -137.64(18) . . . . ?
C21 C26 C27 O1 42.9(2) . . . . ?
C7 N2 C11 C10 -0.5(3) . . . . ?
Cu1 N2 C11 C10 175.40(13) . . . . ?
C7 N2 C11 C12 177.26(15) . . . . ?
Cu1 N2 C11 C12 -6.81(19) . . . . ?
N3 C12 C11 N2 25.8(2) . . . . ?
N3 C12 C11 C10 -156.57(17) . . . . ?
C26 C21 C22 C23 2.4(3) . . . . ?
C20 C21 C22 C23 178.34(17) . . . . ?
C2 N1 C6 C5 -0.7(3) . . . . ?
Cu1 N1 C6 C5 177.94(14) . . . . ?
C2 N1 C6 C7 178.01(16) . . . . ?
Cu1 N1 C6 C7 -3.36(19) . . . . ?
C11 N2 C7 C8 0.1(3) . . . . ?
Cu1 N2 C7 C8 -175.86(13) . . . . ?
C11 N2 C7 C6 -178.91(15) . . . . ?
Cu1 N2 C7 C6 5.15(19) . . . . ?
N1 C6 C7 N2 -0.9(2) . . . . ?
C5 C6 C7 N2 177.83(17) . . . . ?
N1 C6 C7 C8 -179.76(17) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C21 C22 C23 C24 -2.2(3) . . . . ?
C21 C26 C25 C24 -1.8(3) . . . . ?
C27 C26 C25 C24 178.77(17) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C15 C16 177.05(18) . . . . ?
C15 C14 C19 C18 0.4(3) . . . . ?
C13 C14 C19 C18 -176.00(17) . . . . ?
N2 C11 C10 C9 0.7(3) . . . . ?
C12 C11 C10 C9 -176.88(17) . . . . ?
C14 C19 C18 C17 -1.3(3) . . . . ?
C6 N1 C2 C3 1.6(3) . . . . ?
Cu1 N1 C2 C3 -176.80(14) . . . . ?
C6 N1 C2 C1 -177.90(17) . . . . ?
Cu1 N1 C2 C1 3.7(3) . . . . ?
N1 C6 C5 C4 -0.6(3) . . . . ?
C7 C6 C5 C4 -179.16(17) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C26 C25 C24 C23 2.0(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
N2 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C9 179.06(18) . . . . ?
C11 C10 C9 C8 -0.3(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C19 C18 C17 C16 1.0(3) . . . . ?
C6 C5 C4 C3 0.9(3) . . . . ?
C5 C4 C3 C2 0.0(3) . . . . ?
N1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 178.21(19) . . . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.083



