# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_12_13znTIA
_database_code_depnum_ccdc_archive 'CCDC 2336784'
loop_
_audit_author_name
_audit_author_address
'Tamas Panda'
;Vellore Institute of Technology, Vellore, Tamilnadu
India
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_name_common            ZnTIA
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H15 N9 O12 Zn2, 2(C2 H6 O))'
_chemical_formula_sum            'C34 H27 N9 O14 Zn2'
_chemical_formula_weight         916.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z'
8 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.8348(19)
_cell_length_b                   11.0642(4)
_cell_length_c                   13.2894(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4386.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.8731
_cell_measurement_theta_min      3.0595
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7345
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         3.07
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1640
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00   -8.00   1.0000   59.4000
omega____ theta____ kappa____ phi______ frames
    -      -18.5831   57.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   39.00   1.0000   59.4000
omega____ theta____ kappa____ phi______ frames
    -      -18.5831   57.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -72.00  -37.00   1.0000   59.4000
omega____ theta____ kappa____ phi______ frames
    -      -18.5831  120.0000    3.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   87.00   1.0000   59.4000
omega____ theta____ kappa____ phi______ frames
    -       18.5831   19.0000   60.0000 70
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0183480000
_diffrn_orient_matrix_UB_12      0.0381221000
_diffrn_orient_matrix_UB_13      0.0120103000
_diffrn_orient_matrix_UB_21      -0.0148649000
_diffrn_orient_matrix_UB_22      -0.0496331000
_diffrn_orient_matrix_UB_23      -0.0052589000
_diffrn_orient_matrix_UB_31      0.0027264000
_diffrn_orient_matrix_UB_32      -0.0139273000
_diffrn_orient_matrix_UB_33      0.0517425000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3509
_reflns_number_total             5916
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0795P)²+18.0259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H27 of C27, {H2A,H2B} of C2, H22 of C22, H7 of C7, H12 of C12, H13 of C13,
  H11 of C11, H17 of C17, H18 of C18
 At 1.5 times of:
  {H3B,H3C,H3A} of C3, H2 of O2
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C22(H22), C27(H27), C7(H7)
2.c Idealised Me refined as rotating group:
 C3(H3B,H3C,H3A)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.17280(2) -0.06203(5) -0.23753(6) 0.02091(18) Uani 1 1 d . . .
O3 O -0.18096(17) -0.2010(4) -0.3237(4) 0.0311(11) Uani 1 1 d . . .
N4 N -0.17429(18) 0.0850(5) -0.3303(4) 0.0252(12) Uani 1 1 d . . .
O5 O -0.1651(2) -0.3312(5) -0.2013(4) 0.0370(14) Uani 1 1 d . . .
C6 C -0.1787(2) -0.3067(7) -0.2859(6) 0.0262(16) Uani 1 1 d . . .
O7 O -0.11854(16) -0.0638(4) -0.1503(4) 0.0313(11) Uani 1 1 d . . .
O8 O -0.24726(18) -0.3194(4) -0.6420(4) 0.0351(12) Uani 1 1 d . . .
O9 O -0.21697(14) -0.0041(4) -0.1421(4) 0.0292(10) Uani 1 1 d . . .
N10 N -0.18593(19) 0.2632(5) -0.3948(4) 0.0249(11) Uani 1 1 d . . .
C11 C -0.1856(2) -0.5264(6) -0.3369(5) 0.0235(13) Uani 1 1 d . . .
H11 H -0.1716 -0.5496 -0.2775 0.028 Uiso 1 1 calc R . .
C12 C -0.0407(2) -0.1302(7) -0.0471(6) 0.0351(17) Uani 1 1 d . . .
H12 H -0.0678 -0.1376 -0.0130 0.042 Uiso 1 1 calc R . .
C13 C -0.2206(2) -0.5811(6) -0.4955(5) 0.0214(13) Uani 1 1 d . . .
H13 H -0.2291 -0.6403 -0.5414 0.026 Uiso 1 1 calc R . .
O14 O -0.0839(2) -0.0860(7) -0.2973(4) 0.0517(18) Uani 1 1 d . . .
C16 C -0.2301(2) -0.4598(6) -0.5136(5) 0.0222(13) Uani 1 1 d . . .
C17 C -0.2159(2) -0.3736(5) -0.4461(5) 0.0205(13) Uani 1 1 d . . .
H17 H -0.2208 -0.2923 -0.4601 0.025 Uiso 1 1 calc R . .
C18 C -0.1920(2) 0.1906(5) -0.3131(5) 0.0235(13) Uani 1 1 d . . .
H18 H -0.2066 0.2130 -0.2541 0.028 Uiso 1 1 calc R . .
C20 C -0.0835(3) -0.0858(8) -0.2050(6) 0.0328(17) Uani 1 1 d . . .
C21 C -0.1945(2) -0.4063(6) -0.3574(5) 0.0261(14) Uani 1 1 d . . .
C22 C 0.0000 -0.0925(10) -0.2002(8) 0.033(2) Uani 1 2 d S . .
H22 H 0.0000 -0.0771 -0.2690 0.040 Uiso 1 2 calc SR . .
C23 C -0.0406(2) -0.1038(7) -0.1494(5) 0.0314(15) Uani 1 1 d . . .
C24 C -0.2544(2) -0.4202(5) -0.6078(5) 0.0207(13) Uani 1 1 d . . .
N25 N 0.0000 -0.1743(9) 0.1086(7) 0.040(2) Uani 1 2 d S . .
N26 N -0.1646(2) 0.1898(6) -0.4627(5) 0.0414(16) Uani 1 1 d . . .
C27 C -0.1557(2) 0.0860(5) -0.4247(4) 0.0171(12) Uani 1 1 d . . .
H27 H -0.1399 0.0236 -0.4551 0.020 Uiso 1 1 calc R . .
C29 C 0.0000 -0.1457(11) 0.0051(8) 0.037(2) Uani 1 2 d S . .
C1 C -0.1985(2) -0.6116(5) -0.4088(5) 0.0222(13) Uani 1 1 d . . .
N2 N -0.0219(3) -0.2175(10) 0.2592(8) 0.097(3) Uani 1 1 d . . .
C7 C -0.0336(5) -0.1866(16) 0.1708(9) 0.108(6) Uani 1 1 d . . .
H7 H -0.0633 -0.1739 0.1521 0.129 Uiso 1 1 calc R . .
C2 C -0.1118(3) -0.1419(8) -0.5014(6) 0.041(2) Uani 1 1 d . . .
H2A H -0.1245 -0.1509 -0.4345 0.049 Uiso 1 1 calc R . .
H2B H -0.1117 -0.0564 -0.5175 0.049 Uiso 1 1 calc R . .
O2 O -0.1393(4) -0.2028(13) -0.5708(11) 0.142(5) Uani 1 1 d . . .
H2 H -0.1249 -0.2178 -0.6218 0.212 Uiso 1 1 calc R . .
C3 C -0.0650(4) -0.1872(11) -0.5007(8) 0.075(3) Uani 1 1 d . . .
H3B H -0.0583 -0.2237 -0.5645 0.113 Uiso 1 1 calc R . .
H3C H -0.0616 -0.2461 -0.4482 0.113 Uiso 1 1 calc R . .
H3A H -0.0448 -0.1210 -0.4890 0.113 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.933(4) . ?
Zn1 N4 2.041(6) . ?
Zn1 O7 1.991(5) . ?
Zn1 O9 1.938(5) . ?
O3 C6 1.274(9) . ?
N4 C18 1.303(8) . ?
N4 C27 1.371(8) . ?
O5 C6 1.226(8) . ?
C6 C21 1.529(10) . ?
O7 C20 1.297(9) . ?
O8 C24 1.222(7) . ?
O9 C24 1.280(7) 6_445 ?
N10 C18 1.362(8) . ?
N10 N26 1.372(8) . ?
N10 C1 1.448(7) 1_565 ?
C11 H11 0.9300 . ?
C11 C21 1.382(9) . ?
C11 C1 1.397(9) . ?
C12 H12 0.9300 . ?
C12 C23 1.391(10) . ?
C12 C29 1.409(9) . ?
C13 H13 0.9300 . ?
C13 C16 1.393(9) . ?
C13 C1 1.368(9) . ?
O14 C20 1.227(9) . ?
C16 C17 1.377(9) . ?
C16 C24 1.511(9) . ?
C17 H17 0.9300 . ?
C17 C21 1.389(9) . ?
C18 H18 0.9300 . ?
C20 C23 1.492(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(9) . ?
C22 C23 1.391(9) 3 ?
C24 O9 1.280(7) 6_444 ?
N25 C29 1.412(13) . ?
N25 C7 1.306(13) 3 ?
N25 C7 1.306(13) . ?
N26 C27 1.282(9) . ?
C27 H27 0.9300 . ?
C29 C12 1.409(9) 3 ?
C1 N10 1.448(7) 1_545 ?
N2 N2 1.309(19) 3 ?
N2 C7 1.272(16) . ?
C7 C7 2.00(3) 3 ?
C7 H7 0.9300 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O2 1.407(16) . ?
C2 C3 1.485(13) . ?
O2 H2 0.8200 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 H3A 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 Zn1 N4 105.9(2) . . ?
O3 Zn1 O7 116.1(2) . . ?
O3 Zn1 O9 124.4(2) . . ?
O7 Zn1 N4 112.1(2) . . ?
O9 Zn1 N4 96.7(2) . . ?
O9 Zn1 O7 100.1(2) . . ?
C6 O3 Zn1 119.4(5) . . ?
C18 N4 Zn1 128.1(5) . . ?
C18 N4 C27 108.5(5) . . ?
C27 N4 Zn1 123.4(4) . . ?
O3 C6 C21 113.6(7) . . ?
O5 C6 O3 125.6(8) . . ?
O5 C6 C21 120.8(7) . . ?
C20 O7 Zn1 109.4(5) . . ?
C24 O9 Zn1 118.1(4) 6_445 . ?
C18 N10 N26 103.8(5) . . ?
C18 N10 C1 129.2(5) . 1_565 ?
N26 N10 C1 127.0(6) . 1_565 ?
C21 C11 H11 121.3 . . ?
C21 C11 C1 117.5(6) . . ?
C1 C11 H11 121.3 . . ?
C23 C12 H12 119.9 . . ?
C23 C12 C29 120.3(7) . . ?
C29 C12 H12 119.9 . . ?
C16 C13 H13 120.6 . . ?
C1 C13 H13 120.6 . . ?
C1 C13 C16 118.8(7) . . ?
C13 C16 C24 121.4(6) . . ?
C17 C16 C13 119.5(6) . . ?
C17 C16 C24 119.1(5) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C21 121.0(6) . . ?
C21 C17 H17 119.5 . . ?
N4 C18 N10 109.5(6) . . ?
N4 C18 H18 125.2 . . ?
N10 C18 H18 125.2 . . ?
O7 C20 C23 116.1(6) . . ?
O14 C20 O7 123.5(8) . . ?
O14 C20 C23 120.2(8) . . ?
C11 C21 C6 120.8(6) . . ?
C11 C21 C17 120.4(6) . . ?
C17 C21 C6 118.8(6) . . ?
C23 C22 H22 119.6 3 . ?
C23 C22 H22 119.6 . . ?
C23 C22 C23 120.9(10) . 3 ?
C12 C23 C20 120.6(6) . . ?
C12 C23 C22 119.7(7) . . ?
C22 C23 C20 119.7(7) . . ?
O8 C24 O9 125.5(6) . 6_444 ?
O8 C24 C16 119.3(6) . . ?
O9 C24 C16 115.1(5) 6_444 . ?
C7 N25 C29 129.8(7) 3 . ?
C7 N25 C29 129.8(7) . . ?
C7 N25 C7 100.2(13) . 3 ?
C27 N26 N10 111.5(6) . . ?
N4 C27 H27 126.7 . . ?
N26 C27 N4 106.6(5) . . ?
N26 C27 H27 126.7 . . ?
C12 C29 C12 119.1(9) . 3 ?
C12 C29 N25 120.5(5) 3 . ?
C12 C29 N25 120.5(5) . . ?
C11 C1 N10 119.1(6) . 1_545 ?
C13 C1 N10 118.0(6) . 1_545 ?
C13 C1 C11 122.8(6) . . ?
C7 N2 N2 105.8(7) . 3 ?
N25 C7 C7 39.9(7) . 3 ?
N25 C7 H7 123.1 . . ?
N2 C7 N25 113.8(12) . . ?
N2 C7 C7 74.2(7) . 3 ?
N2 C7 H7 123.1 . . ?
C7 C7 H7 162.2 3 . ?
H2A C2 H2B 107.8 . . ?
O2 C2 H2A 109.0 . . ?
O2 C2 H2B 109.0 . . ?
O2 C2 C3 113.0(9) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C2 O2 H2 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3B C3 H3A 109.5 . . ?
H3C C3 H3A 109.5 . . ?

####################################################################### 
# 
# 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_CoTIA
_database_code_depnum_ccdc_archive 'CCDC 2336785'
loop_
_audit_author_name
_audit_author_address
'Tamas Panda'
;Vellore Institute of Technology, Vellore, Tamilnadu
India
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_name_common            Co-5TIA-X
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H14 Co2 N9 O12, 2(C2 H6 O)'
_chemical_formula_sum            'C34 H27 Co2 N9 O14'
_chemical_formula_weight         903.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z'
8 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.746(2)
_cell_length_b                   11.0402(7)
_cell_length_c                   13.3648(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4389.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.2154
_cell_measurement_theta_min      3.0423
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6377
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.05
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1640
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00  -31.00   1.0000  118.1400
omega____ theta____ kappa____ phi______ frames
    -      -18.5831  137.0000   38.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   14.00   1.0000  118.1400
omega____ theta____ kappa____ phi______ frames
    -       18.5831  -19.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   44.00   1.0000  118.1400
omega____ theta____ kappa____ phi______ frames
    -       18.5831  -37.0000  120.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0238073000
_diffrn_orient_matrix_UB_12      0.0017488000
_diffrn_orient_matrix_UB_13      0.0030292000
_diffrn_orient_matrix_UB_21      -0.0013955000
_diffrn_orient_matrix_UB_22      0.0429283000
_diffrn_orient_matrix_UB_23      0.0392969000
_diffrn_orient_matrix_UB_31      -0.0004074000
_diffrn_orient_matrix_UB_32      -0.0477179000
_diffrn_orient_matrix_UB_33      0.0355687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3578
_reflns_number_total             6100
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1293P)²+7.1924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2126
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H14 of C14, H1A of N1, H5 of C5, H4 of C4, H8 of C8, H1 of C1, {H12B,H12A}
  of C12, H10 of C10, H9 of C9
 At 1.5 times of:
  H1B of O1, {H18B,H18C,H18A} of C18
2. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C12) = Uanis(O1)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12B,H12A)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), N1(H1A), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10)
3.c Idealised Me refined as rotating group:
 C18(H18B,H18C,H18A)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17155(2) 0.06203(6) 0.35435(6) 0.0243(2) Uani 1 1 d . . .
O3 O 0.18062(17) 0.2008(4) 0.4419(4) 0.0369(10) Uani 1 1 d . . .
N4 N 0.17348(16) -0.0856(5) 0.4459(4) 0.0289(11) Uani 1 1 d . . .
O5 O 0.1664(2) 0.3313(5) 0.3189(4) 0.0441(14) Uani 1 1 d . . .
O6 O 0.11853(15) 0.0660(5) 0.2626(4) 0.0403(11) Uani 1 1 d . . .
C7 C 0.1791(2) 0.3044(6) 0.4042(5) 0.0305(14) Uani 1 1 d . . .
O8 O 0.25411(19) 0.1822(4) 0.2586(4) 0.0454(13) Uani 1 1 d . . .
O9 O 0.21810(14) 0.0062(4) 0.2630(4) 0.0389(11) Uani 1 1 d . . .
O10 O 0.08533(18) 0.0879(7) 0.4091(4) 0.0572(17) Uani 1 1 d . . .
C11 C 0.1948(2) 0.4067(6) 0.4764(5) 0.0307(13) Uani 1 1 d . . .
N12 N 0.18606(17) 0.7374(5) 0.5123(4) 0.0274(10) Uani 1 1 d . . .
C13 C 0.0407(2) 0.1032(7) 0.2624(5) 0.0345(14) Uani 1 1 d . . .
C14 C 0.1861(2) 0.5273(6) 0.4571(4) 0.0279(12) Uani 1 1 d . . .
H14 H 0.1717 0.5503 0.3983 0.033 Uiso 1 1 calc R . .
C15 C 0.1989(2) 0.6125(5) 0.5258(5) 0.0283(12) Uani 1 1 d . . .
C16 C 0.0836(2) 0.0868(7) 0.3163(6) 0.0379(15) Uani 1 1 d . . .
C1 C 0.2208(2) 0.5822(6) 0.6135(5) 0.0264(12) Uani 1 1 d . . .
H1 H 0.2290 0.6418 0.6592 0.032 Uiso 1 1 calc R . .
C3 C 0.26983(19) 0.0395(6) 0.1321(4) 0.0264(12) Uani 1 1 d . . .
N1 N 0.1550(2) -0.0871(5) 0.5410(4) 0.0335(11) Uani 1 1 d . . .
H1A H 0.1404 -0.0291 0.5692 0.040 Uiso 1 1 calc R . .
C4 C 0.1638(2) 0.8085(6) 0.5797(5) 0.0323(13) Uani 1 1 d . . .
H4 H 0.1561 0.7850 0.6442 0.039 Uiso 1 1 calc R . .
C5 C 0.1917(2) -0.1907(5) 0.4309(5) 0.0290(12) Uani 1 1 d . . .
H5 H 0.2064 -0.2136 0.3725 0.035 Uiso 1 1 calc R . .
C6 C 0.2466(2) 0.0812(6) 0.2260(5) 0.0273(12) Uani 1 1 d . . .
N7 N 0.0000 0.1742(9) 0.0071(6) 0.048(2) Uani 1 2 d S . .
C8 C 0.0000 0.0953(10) 0.3125(7) 0.037(2) Uani 1 2 d S . .
H8 H 0.0000 0.0845 0.3815 0.045 Uiso 1 2 calc SR . .
C9 C 0.21592(19) 0.3743(6) 0.5639(4) 0.0271(13) Uani 1 1 d . . .
H9 H 0.2207 0.2928 0.5776 0.032 Uiso 1 1 calc R . .
C10 C 0.0406(2) 0.1280(7) 0.1597(5) 0.0391(16) Uani 1 1 d . . .
H10 H 0.0676 0.1334 0.1249 0.047 Uiso 1 1 calc R . .
C17 C 0.0000 0.1444(11) 0.1096(7) 0.039(2) Uani 1 2 d S . .
C12 C 0.1136(4) 0.1467(13) 0.6182(9) 0.0850(16) Uani 1 1 d . . .
H12B H 0.1143 0.0603 0.6314 0.102 Uiso 1 1 calc R . .
H12A H 0.1271 0.1599 0.5530 0.102 Uiso 1 1 calc R . .
N2 N 0.0220(4) 0.2129(11) -0.1451(7) 0.112(4) Uani 1 1 d . . .
O1 O 0.1404(3) 0.2065(8) 0.6915(6) 0.0850(16) Uani 1 1 d . . .
H1B H 0.1667 0.1863 0.6848 0.128 Uiso 1 1 calc R . .
C18 C 0.0656(4) 0.1862(12) 0.6139(9) 0.0850(16) Uani 1 1 d . . .
H18B H 0.0600 0.2257 0.5512 0.128 Uiso 1 1 calc R . .
H18C H 0.0597 0.2416 0.6677 0.128 Uiso 1 1 calc R . .
H18A H 0.0464 0.1168 0.6202 0.128 Uiso 1 1 calc R . .
C19 C 0.0344(5) 0.1818(15) -0.0570(8) 0.101(5) 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 1.947(5) . ?
Co1 N4 2.038(6) . ?
Co1 O6 1.998(5) . ?
Co1 O9 1.946(4) . ?
O3 C7 1.250(9) . ?
N4 N1 1.385(8) . ?
N4 C5 1.296(8) . ?
O5 C7 1.238(8) . ?
O6 C16 1.284(9) . ?
C7 C11 1.557(9) . ?
O8 C6 1.218(8) . ?
O9 C6 1.284(7) . ?
O10 C16 1.241(9) . ?
C11 C14 1.381(9) . ?
C11 C9 1.375(9) . ?
N12 C15 1.443(8) . ?
N12 C4 1.365(8) . ?
N12 C5 1.358(8) 1_565 ?
C13 C16 1.477(9) . ?
C13 C8 1.387(7) . ?
C13 C10 1.399(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(9) . ?
C15 C1 1.381(8) . ?
C1 H1 0.9300 . ?
C1 C3 1.395(9) 6 ?
C3 C1 1.395(9) 6_554 ?
C3 C6 1.505(8) . ?
C3 C9 1.384(9) 6_554 ?
N1 H1A 0.8600 . ?
N1 C4 1.290(8) 1_545 ?
C4 N1 1.290(8) 1_565 ?
C4 H4 0.9300 . ?
C5 N12 1.358(8) 1_545 ?
C5 H5 0.9300 . ?
N7 C17 1.409(12) . ?
N7 C19 1.338(13) . ?
N7 C19 1.338(13) 3 ?
C8 C13 1.387(7) 3 ?
C8 H8 0.9300 . ?
C9 C3 1.384(9) 6 ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C17 1.394(7) . ?
C17 C10 1.394(7) 3 ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 O1 1.425(14) . ?
C12 C18 1.493(17) . ?
N2 N2 1.31(2) 3 ?
N2 C19 1.281(15) . ?
O1 H1B 0.8200 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18A 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 N4 105.3(2) . . ?
O3 Co1 O6 117.5(2) . . ?
O6 Co1 N4 114.1(2) . . ?
O9 Co1 O3 121.8(2) . . ?
O9 Co1 N4 95.9(2) . . ?
O9 Co1 O6 100.6(2) . . ?
C7 O3 Co1 118.2(4) . . ?
N1 N4 Co1 123.3(4) . . ?
C5 N4 Co1 129.4(4) . . ?
C5 N4 N1 107.3(5) . . ?
C16 O6 Co1 107.4(5) . . ?
O3 C7 C11 113.8(6) . . ?
O5 C7 O3 127.0(7) . . ?
O5 C7 C11 119.2(6) . . ?
C6 O9 Co1 120.5(4) . . ?
C14 C11 C7 121.9(6) . . ?
C9 C11 C7 118.4(6) . . ?
C9 C11 C14 119.6(6) . . ?
C4 N12 C15 126.6(5) . . ?
C5 N12 C15 128.8(5) 1_565 . ?
C5 N12 C4 104.6(5) 1_565 . ?
C8 C13 C16 120.7(6) . . ?
C8 C13 C10 119.0(6) . . ?
C10 C13 C16 120.3(6) . . ?
C11 C14 H14 120.5 . . ?
C15 C14 C11 119.1(6) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 N12 120.0(5) . . ?
C14 C15 C1 122.3(6) . . ?
C1 C15 N12 117.5(5) . . ?
O6 C16 C13 116.6(6) . . ?
O10 C16 O6 121.8(7) . . ?
O10 C16 C13 121.5(7) . . ?
C15 C1 H1 120.7 . . ?
C15 C1 C3 118.6(6) . 6 ?
C3 C1 H1 120.7 6 . ?
C1 C3 C6 122.4(6) 6_554 . ?
C9 C3 C1 118.9(6) 6_554 6_554 ?
C9 C3 C6 118.7(6) 6_554 . ?
N4 N1 H1A 126.3 . . ?
C4 N1 N4 107.3(5) 1_545 . ?
C4 N1 H1A 126.3 1_545 . ?
N12 C4 H4 124.8 . . ?
N1 C4 N12 110.4(6) 1_565 . ?
N1 C4 H4 124.8 1_565 . ?
N4 C5 N12 110.4(5) . 1_545 ?
N4 C5 H5 124.8 . . ?
N12 C5 H5 124.8 1_545 . ?
O8 C6 O9 125.0(6) . . ?
O8 C6 C3 119.6(6) . . ?
O9 C6 C3 115.3(5) . . ?
C19 N7 C17 129.6(6) . . ?
C19 N7 C17 129.6(6) 3 . ?
C19 N7 C19 99.9(12) 3 . ?
C13 C8 C13 121.7(8) . 3 ?
C13 C8 H8 119.2 3 . ?
C13 C8 H8 119.2 . . ?
C11 C9 C3 121.5(6) . 6 ?
C11 C9 H9 119.3 . . ?
C3 C9 H9 119.3 6 . ?
C13 C10 H10 120.1 . . ?
C17 C10 C13 119.9(6) . . ?
C17 C10 H10 120.1 . . ?
C10 C17 N7 119.9(4) . . ?
C10 C17 N7 119.9(4) 3 . ?
C10 C17 C10 120.3(8) 3 . ?
H12B C12 H12A 107.5 . . ?
O1 C12 H12B 108.5 . . ?
O1 C12 H12A 108.5 . . ?
O1 C12 C18 115.2(10) . . ?
C18 C12 H12B 108.5 . . ?
C18 C12 H12A 108.5 . . ?
C19 N2 N2 106.7(8) . 3 ?
C12 O1 H1B 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
N2 C19 N7 112.6(12) . . ?

####################################################################### 
# 
# 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_23_1_23CdTIA
_database_code_depnum_ccdc_archive 'CCDC 2336786'
loop_
_audit_author_name
_audit_author_address
'Tamas Panda'
;Vellore Institute of Technology, Vellore, Tamilnadu
India
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled Nov  7 2012 10:34:12, GUI svn.r4372)
;
_chemical_name_common            Cd-5TIA-X
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H14 Cd2 N9 O12, 2(C2 H6 O)'
_chemical_formula_sum            'C34 H26 Cd2 N9 O14'
_chemical_formula_weight         1009.46
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x, y, z'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z'
8 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.4455(8)
_cell_length_b                   11.1947(3)
_cell_length_c                   14.2083(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4683.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0723
_cell_measurement_theta_min      3.1041
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2004.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6781
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1640
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   83.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5831   19.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   87.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5831 -146.0000   26.0000 44
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0154781000
_diffrn_orient_matrix_UB_12      -0.0438916000
_diffrn_orient_matrix_UB_13      0.0165691000
_diffrn_orient_matrix_UB_21      0.0183844000
_diffrn_orient_matrix_UB_22      -0.0390367000
_diffrn_orient_matrix_UB_23      0.0095207000
_diffrn_orient_matrix_UB_31      0.0017458000
_diffrn_orient_matrix_UB_32      0.0238193000
_diffrn_orient_matrix_UB_33      0.0460821000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4021
_reflns_number_total             6434
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0753P)²+5.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H10 of C10, {H14B,H14A} of C14, H2 of C2, {H7A,H7B} of C7, H3 of C3, H21 of
  C21, H4 of C4, H1 of C1
 At 1.5 times of:
  H4A of O4, {H15A,H15B,H15C} of C15
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14B,H14A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C21(H21), C1(H1), C2(H2), C10(H10)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.174827(12) 0.08848(3) 0.27766(6) 0.0289(5) Uani 1 1 d . . .
C3 C 0.2207(3) 0.6058(6) 0.5378(6) 0.0290(19) Uani 1 1 d . . .
H3 H 0.2282 0.6690 0.5773 0.035 Uiso 1 1 calc R . .
C4 C 0.2185(3) 0.3954(6) 0.5041(6) 0.0302(18) Uani 1 1 d . . .
H4 H 0.2239 0.3167 0.5216 0.036 Uiso 1 1 calc R . .
O5 O 0.17256(16) 0.3295(4) 0.2780(6) 0.0514(13) Uani 1 1 d . . .
C6 C 0.1974(2) 0.4181(5) 0.4214(5) 0.0339(15) Uani 1 1 d . . .
C8 C 0.1991(2) 0.6280(5) 0.4568(5) 0.0306(14) Uani 1 1 d . . .
N10 N 0.18591(19) 0.7480(5) 0.4347(4) 0.0321(12) Uani 1 1 d . . .
O12 O 0.1873(2) 0.2115(5) 0.3973(4) 0.0487(14) Uani 1 1 d . . .
C13 C 0.2400(2) 0.0349(6) 0.1496(4) 0.0370(15) Uani 1 1 d . . .
O15 O 0.2385(2) 0.1369(5) 0.1837(4) 0.0511(15) Uani 1 1 d . . .
C16 C 0.1847(2) 0.3141(6) 0.3592(5) 0.0361(16) Uani 1 1 d . . .
C21 C 0.1882(2) 0.5364(6) 0.3941(5) 0.0341(15) Uani 1 1 d . . .
H21 H 0.1751 0.5531 0.3360 0.041 Uiso 1 1 calc R . .
C22 C 0.2322(2) 0.4888(5) 0.5645(4) 0.0306(13) Uani 1 1 d . . .
O1 O 0.21465(19) -0.0500(5) 0.1795(4) 0.0511(14) Uani 1 1 d . . .
C1 C 0.1934(2) 0.8154(6) 0.3578(4) 0.0333(15) Uani 1 1 d . . .
H1 H 0.2091 0.7911 0.3043 0.040 Uiso 1 1 calc R . .
C2 C 0.1630(3) 0.8213(6) 0.4959(5) 0.0386(16) Uani 1 1 d . . .
H2 H 0.1537 0.7993 0.5560 0.046 Uiso 1 1 calc R . .
N13 N 0.17515(19) 0.9199(5) 0.3706(5) 0.0376(15) Uani 1 1 d . . .
N14 N 0.1561(2) 0.9246(5) 0.4587(4) 0.0408(14) Uani 1 1 d . . .
C5 C 0.0854(3) 0.0989(6) 0.2176(6) 0.0415(19) Uani 1 1 d . . .
O2 O 0.11967(18) 0.0780(5) 0.1674(4) 0.0508(15) Uani 1 1 d . . .
O3 O 0.0868(2) 0.1101(7) 0.3038(4) 0.062(2) Uani 1 1 d . . .
C7 C 0.0000 0.1095(10) 0.2155(8) 0.044(2) Uani 1 2 d S . .
H7A H 0.0000 0.0343 0.2494 0.052 Uiso 1 2 calc SR . .
H7B H 0.0000 0.1726 0.2623 0.052 Uiso 1 2 calc SR . .
C9 C 0.0415(2) 0.1168(7) 0.1662(5) 0.0424(17) Uani 1 1 d . . .
C10 C 0.0410(2) 0.1319(8) 0.0689(5) 0.0472(18) Uani 1 1 d . . .
H10 H 0.0682 0.1327 0.0357 0.057 Uiso 1 1 calc R . .
C11 C 0.0000 0.1458(11) 0.0211(6) 0.050(3) Uani 1 2 d S . .
N1 N 0.0000 0.1622(10) -0.0785(6) 0.056(3) Uani 1 2 d S . .
N2 N 0.0232(4) 0.1929(11) -0.2206(9) 0.125(4) Uani 1 1 d . . .
C12 C 0.0343(5) 0.163(2) -0.1388(8) 0.138(7) Uani 1 1 d . . .
C14 C 0.1278(3) 0.1535(7) 0.5608(6) 0.056(2) Uani 1 1 d . . .
H14B H 0.1495 0.1635 0.5100 0.067 Uiso 1 1 calc R . .
H14A H 0.1323 0.0744 0.5870 0.067 Uiso 1 1 calc R . .
O4 O 0.0833(5) 0.1594(13) 0.5225(9) 0.150(4) Uiso 1 1 d . . .
H4A H 0.0675 0.2037 0.5549 0.225 Uiso 1 1 calc R . .
C15 C 0.1382(5) 0.2434(14) 0.6352(8) 0.118(5) Uani 1 1 d . . .
H15A H 0.1374 0.3221 0.6084 0.177 Uiso 1 1 calc R . .
H15B H 0.1678 0.2282 0.6607 0.177 Uiso 1 1 calc R . .
H15C H 0.1159 0.2378 0.6844 0.177 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O12 2.218(5) . ?
Cd1 C13 2.711(7) . ?
Cd1 O15 2.364(5) . ?
Cd1 O1 2.392(5) . ?
Cd1 N13 2.303(6) 1_545 ?
Cd1 O2 2.259(5) . ?
Cd1 O3 2.629(7) . ?
C3 H3 0.9300 . ?
C3 C8 1.338(11) . ?
C3 C22 1.405(9) . ?
C4 H4 0.9300 . ?
C4 C6 1.353(11) . ?
C4 C22 1.411(10) . ?
O5 C16 1.220(10) . ?
C6 C16 1.509(9) . ?
C6 C21 1.406(9) . ?
C8 N10 1.433(8) . ?
C8 C21 1.397(9) . ?
N10 C1 1.346(8) . ?
N10 C2 1.373(9) . ?
O12 C16 1.273(9) . ?
C13 O15 1.242(9) . ?
C13 C22 1.484(8) 6_554 ?
C13 O1 1.280(9) . ?
C21 H21 0.9300 . ?
C22 C13 1.484(8) 6 ?
C1 H1 0.9300 . ?
C1 N13 1.300(8) . ?
C2 H2 0.9300 . ?
C2 N14 1.287(8) . ?
N13 Cd1 2.303(6) 1_565 ?
N13 N14 1.374(9) . ?
C5 O2 1.257(10) . ?
C5 O3 1.231(11) . ?
C5 C9 1.500(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.409(9) . ?
C7 C9 1.409(9) 3 ?
C9 C10 1.393(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(8) . ?
C11 C10 1.394(8) 3 ?
C11 N1 1.427(12) . ?
N1 C12 1.324(14) . ?
N1 C12 1.324(14) 3 ?
N2 N2 1.37(2) 3 ?
N2 C12 1.252(17) . ?
C12 C12 2.02(3) 3 ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 O4 1.422(14) . ?
C14 C15 1.491(16) . ?
O4 H4A 0.8200 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O12 Cd1 C13 122.3(2) . . ?
O12 Cd1 O15 99.2(2) . . ?
O12 Cd1 O1 140.2(2) . . ?
O12 Cd1 N13 93.9(2) . 1_545 ?
O12 Cd1 O2 133.0(2) . . ?
O12 Cd1 O3 89.9(2) . . ?
O15 Cd1 C13 27.2(2) . . ?
O15 Cd1 O1 55.32(17) . . ?
O15 Cd1 O3 147.1(2) . . ?
O1 Cd1 C13 28.18(19) . . ?
O1 Cd1 O3 128.7(2) . . ?
N13 Cd1 C13 101.6(2) 1_545 . ?
N13 Cd1 O15 120.54(19) 1_545 . ?
N13 Cd1 O1 78.52(19) 1_545 . ?
N13 Cd1 O3 89.9(2) 1_545 . ?
O2 Cd1 C13 91.8(2) . . ?
O2 Cd1 O15 101.0(2) . . ?
O2 Cd1 O1 85.1(2) . . ?
O2 Cd1 N13 111.0(2) . 1_545 ?
O2 Cd1 O3 52.70(19) . . ?
O3 Cd1 C13 144.34(19) . . ?
C8 C3 H3 119.3 . . ?
C8 C3 C22 121.3(6) . . ?
C22 C3 H3 119.3 . . ?
C6 C4 H4 119.3 . . ?
C6 C4 C22 121.4(6) . . ?
C22 C4 H4 119.3 . . ?
C4 C6 C16 118.6(6) . . ?
C4 C6 C21 120.3(6) . . ?
C21 C6 C16 121.1(6) . . ?
C3 C8 N10 119.5(6) . . ?
C3 C8 C21 121.5(6) . . ?
C21 C8 N10 119.1(6) . . ?
C1 N10 C8 131.1(5) . . ?
C1 N10 C2 105.1(5) . . ?
C2 N10 C8 123.7(6) . . ?
C16 O12 Cd1 103.0(4) . . ?
O15 C13 Cd1 60.6(4) . . ?
O15 C13 C22 120.1(6) . 6_554 ?
O15 C13 O1 122.2(6) . . ?
C22 C13 Cd1 167.6(5) 6_554 . ?
O1 C13 Cd1 61.9(3) . . ?
O1 C13 C22 117.3(6) . 6_554 ?
C13 O15 Cd1 92.1(4) . . ?
O5 C16 C6 121.2(6) . . ?
O5 C16 O12 123.2(6) . . ?
O12 C16 C6 115.7(6) . . ?
C6 C21 H21 121.0 . . ?
C8 C21 C6 118.1(6) . . ?
C8 C21 H21 121.0 . . ?
C3 C22 C4 117.2(7) . . ?
C3 C22 C13 121.2(6) . 6 ?
C4 C22 C13 121.5(6) . 6 ?
C13 O1 Cd1 89.9(4) . . ?
N10 C1 H1 125.6 . . ?
N13 C1 N10 108.8(6) . . ?
N13 C1 H1 125.6 . . ?
N10 C2 H2 124.6 . . ?
N14 C2 N10 110.8(6) . . ?
N14 C2 H2 124.6 . . ?
C1 N13 Cd1 131.2(5) . 1_565 ?
C1 N13 N14 109.3(6) . . ?
N14 N13 Cd1 119.3(4) . 1_565 ?
C2 N14 N13 105.9(6) . . ?
O2 C5 C9 116.2(7) . . ?
O3 C5 O2 123.8(9) . . ?
O3 C5 C9 120.0(9) . . ?
C5 O2 Cd1 100.0(5) . . ?
C5 O3 Cd1 83.3(6) . . ?
H7A C7 H7B 106.9 . . ?
C9 C7 H7A 107.3 . . ?
C9 C7 H7A 107.3 3 . ?
C9 C7 H7B 107.3 . . ?
C9 C7 H7B 107.3 3 . ?
C9 C7 C9 120.0(9) 3 . ?
C7 C9 C5 119.9(7) . . ?
C10 C9 C5 120.5(7) . . ?
C10 C9 C7 119.5(7) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C10 120.1(8) . 3 ?
C10 C11 N1 119.8(4) 3 . ?
C10 C11 N1 119.8(4) . . ?
C12 N1 C11 130.0(6) . . ?
C12 N1 C11 130.0(6) 3 . ?
C12 N1 C12 99.3(13) 3 . ?
C12 N2 N2 105.0(9) . 3 ?
N1 C12 C12 40.3(6) . 3 ?
N2 C12 N1 114.0(14) . . ?
N2 C12 C12 75.0(9) . 3 ?
H14B C14 H14A 107.5 . . ?
O4 C14 H14B 108.4 . . ?
O4 C14 H14A 108.4 . . ?
O4 C14 C15 115.4(9) . . ?
C15 C14 H14B 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C14 O4 H4A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

