# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_bscophenpdc
_database_code_depnum_ccdc_archive 'CCDC 2002909'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_vrf_SHFSU01_bscophenpdc         
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given   0.457
RESPONSE: High value for the largest parameter shift/s.u. arises
due to improper convergence of the refinement. As indicated
below this diffraction measurements was collected on a crystal
using Mo K alfa X ray source and reflections at high 2 Theta
angles that are needed to collect high resolution copper data
are missing. Therefore additional cycles of refinement that are
usually sufficient to achieve adequate convergence is found
ineffective in this structure because the structure is based
on a poorly behaved disordered structure with large number of
lattice labile water molecules. 
;
_vrf_PLAT080_bscophenpdc         
;
PROBLEM: Maximum Shift/Error ........................ 0.46 Why ?       
RESPONSE: Explained above. 
;
_vrf_PLAT420_bscophenpdc         
;
PROBLEM: D-H Without Acceptor  O7  --H7B  . Please Check       
RESPONSE: Hydrogens are located from electron density map and
used DFIX, DANG commands to fix its location. It is not appropriate
to locate the exact position of hydrogens in presence of heavy
metal atom. So H atom is likely to be wrongly
oriented and missing an appropriate acceptor atom. 
;
_vrf_PLAT260_bscophenpdc         
;
PROBLEM: Large Average Ueq of Residue Including O14 0.886 Check       
RESPONSE: Due to associated thermal disorder 
;
_vrf_PLAT306_bscophenpdc         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?).......O14 Check       
RESPONSE: It is not appropriate to locate or fix hydrogen atoms
in water oxygen, which one is severely suffering from thermal diorder.
;
_vrf_PLAT417_bscophenpdc         
;
PROBLEM: Short Inter D-H..H-D   H6D  ..H7A   .   1.94 Ang.  
                   x,y,z  =      1_555 Check     
RESPONSE: Stated under PLAT420 alert
;
_vrf_PLAT029_bscophenpdc         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.955 Why?     
RESPONSE: This is a Rhombohedral Molybdenum dataset collected with BRUKER 
APEX II CCD diffractometer. With poor quality crystal and 2 theta reflections
past 52 angle are mostly noise. Therefore data completeness suffers. 
It could be possible with some regions of reciprocal space those remain
unaccessible to three circle goniometers, especially at the high 2 Theta
angles that are needed to collect high resolution Cu data.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C31H19CoN5O4,8.5(H2O),0.5(H2O)
_chemical_formula_sum            'C31 H36 Co N5 O13'
_chemical_formula_weight         745.58

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.4938(11)
_cell_length_b                   37.4938(11)
_cell_length_c                   12.6456(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15395.3(10)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6141
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      19.77

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             6984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32781
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.086
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             6304
_reflns_number_gt                3837
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1341P)²] 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         6304
_refine_ls_number_parameters     443
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.2187
_refine_ls_wR_factor_gt          0.1959
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.457
_refine_ls_shift/su_mean         0.001

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 0.79974(2) 0.01796(2) 0.62161(4) 0.0451(2) Uani 1 1 d . . . . .
N4 N 0.84165(10) 0.07958(10) 0.5681(3) 0.0478(8) Uani 1 1 d . . . . .
N1 N 0.84075(10) -0.00275(10) 0.6719(3) 0.0507(9) Uani 1 1 d . . . . .
N3 N 0.80887(10) 0.05412(10) 0.7594(3) 0.0494(8) Uani 1 1 d . . . . .
N2 N 0.80746(10) -0.00799(10) 0.4794(3) 0.0513(9) Uani 1 1 d . . . . .
N5 N 0.74602(10) 0.01981(10) 0.5708(3) 0.0470(8) Uani 1 1 d . . . . .
O1 O 0.75302(9) -0.03478(8) 0.6883(2) 0.0530(7) Uani 1 1 d . . . . .
O2 O 0.68611(10) -0.06944(11) 0.7211(3) 0.0818(11) Uani 1 1 d . . . . .
O3 O 0.73409(14) 0.09669(12) 0.3566(3) 0.0959(13) Uani 1 1 d . . . . .
O4 O 0.67708(14) 0.08537(12) 0.4340(4) 0.1037(14) Uani 1 1 d . . . . .
C11 C 0.83176(13) -0.02447(12) 0.4914(3) 0.0516(11) Uani 1 1 d . . . . .
C12 C 0.84892(12) -0.02258(12) 0.5945(4) 0.0505(10) Uani 1 1 d . . . . .
C7 C 0.84125(15) -0.04253(13) 0.4073(4) 0.0654(13) Uani 1 1 d . . . . .
C10 C 0.79221(15) -0.00982(14) 0.3862(4) 0.0619(12) Uani 1 1 d . . . . .
H10 H 0.7751 0.0014 0.3777 0.074 Uiso 1 1 calc R U . . .
C4 C 0.87316(14) -0.04091(14) 0.6115(4) 0.0658(13) Uani 1 1 d . . . . .
C1 C 0.85559(14) -0.00176(15) 0.7667(4) 0.0655(13) Uani 1 1 d . . . . .
H1 H 0.8500 0.0117 0.8204 0.079 Uiso 1 1 calc R U . . .
C3 C 0.88773(17) -0.03869(17) 0.7137(5) 0.0824(16) Uani 1 1 d . . . . .
H3 H 0.9038 -0.0506 0.7288 0.099 Uiso 1 1 calc R U . . .
C9 C 0.79949(18) -0.02709(16) 0.2993(4) 0.0764(15) Uani 1 1 d . . . . .
H9 H 0.7876 -0.0277 0.2342 0.092 Uiso 1 1 calc R U . . .
C6 C 0.86753(18) -0.05920(16) 0.4247(5) 0.0823(16) Uani 1 1 d . . . . .
H6 H 0.8746 -0.0705 0.3685 0.099 Uiso 1 1 calc R U . . .
C8 C 0.82425(18) -0.04311(16) 0.3108(4) 0.0779(15) Uani 1 1 d . . . . .
H8 H 0.8299 -0.0547 0.2528 0.093 Uiso 1 1 calc R U . . .
C2 C 0.87909(17) -0.01979(17) 0.7909(4) 0.0793(15) Uani 1 1 d . . . . .
H2 H 0.8886 -0.0188 0.8594 0.095 Uiso 1 1 calc R U . . .
C5 C 0.88229(18) -0.05870(15) 0.5223(6) 0.0849(17) Uani 1 1 d . . . . .
H5 H 0.8989 -0.0703 0.5322 0.102 Uiso 1 1 calc R U . . .
C22 C 0.85703(14) 0.09236(15) 0.4703(4) 0.0616(12) Uani 1 1 d . . . . .
H22 H 0.8512 0.0727 0.4182 0.074 Uiso 1 1 calc R U . . .
C23 C 0.85076(12) 0.10848(12) 0.6424(3) 0.0470(10) Uani 1 1 d . . . . .
C24 C 0.83395(12) 0.09533(13) 0.7448(3) 0.0503(10) Uani 1 1 d . . . . .
C13 C 0.79325(14) 0.04106(15) 0.8559(3) 0.0613(12) Uani 1 1 d . . . . .
H13 H 0.7763 0.0129 0.8667 0.074 Uiso 1 1 calc R U . . .
C19 C 0.87627(13) 0.15157(13) 0.6234(4) 0.0588(12) Uani 1 1 d . . . . .
C16 C 0.84333(14) 0.12371(15) 0.8277(4) 0.0632(12) Uani 1 1 d . . . . .
C21 C 0.88118(15) 0.13349(16) 0.4444(4) 0.0703(14) Uani 1 1 d . . . . .
H21 H 0.8910 0.1411 0.3758 0.084 Uiso 1 1 calc R U . . .
C20 C 0.89063(15) 0.16306(15) 0.5205(4) 0.0712(14) Uani 1 1 d . . . . .
H20 H 0.9066 0.1908 0.5032 0.085 Uiso 1 1 calc R U . . .
C17 C 0.87045(15) 0.16718(15) 0.8034(5) 0.0731(14) Uani 1 1 d . . . . .
H17 H 0.8777 0.1866 0.8571 0.088 Uiso 1 1 calc R U . . .
C18 C 0.88498(15) 0.17969(14) 0.7072(5) 0.0741(15) Uani 1 1 d . . . . .
H18 H 0.9014 0.2077 0.6942 0.089 Uiso 1 1 calc R U . . .
C15 C 0.82551(17) 0.10805(18) 0.9266(4) 0.0764(15) Uani 1 1 d . . . . .
H15 H 0.8306 0.1259 0.9829 0.092 Uiso 1 1 calc R U . . .
C30 C 0.71136(12) -0.01137(13) 0.6119(3) 0.0473(10) Uani 1 1 d . . . . .
C25 C 0.74270(13) 0.04715(13) 0.5102(3) 0.0534(11) Uani 1 1 d . . . . .
H25 H 0.7666 0.0682 0.4799 0.064 Uiso 1 1 calc R U . . .
C29 C 0.67333(14) -0.01549(15) 0.5932(4) 0.0639(12) Uani 1 1 d . . . . .
H29 H 0.6496 -0.0377 0.6209 0.077 Uiso 1 1 calc R U . . .
C26 C 0.70631(14) 0.04624(13) 0.4898(3) 0.0549(11) Uani 1 1 d . . . . .
C27 C 0.70645(19) 0.07960(17) 0.4206(4) 0.0722(14) Uani 1 1 d . . . . .
C28 C 0.67111(15) 0.01396(16) 0.5327(4) 0.0672(13) Uani 1 1 d . . . . .
H28 H 0.6457 0.0120 0.5207 0.081 Uiso 1 1 calc R U . . .
C31 C 0.71617(13) -0.04151(13) 0.6797(3) 0.0524(11) Uani 1 1 d . . . . .
C14 C 0.80102(17) 0.06717(18) 0.9402(4) 0.0752(14) Uani 1 1 d . . . . .
H14 H 0.7895 0.0567 1.0060 0.090 Uiso 1 1 calc R U . . .
O5 O 0.70694(6) 0.16534(6) 0.34737(18) 0.1054(13) Uani 1 1 d G . . . .
H5A H 0.6848 0.1662 0.3541 0.158 Uiso 1 1 d G U . . .
H5B H 0.7016 0.1406 0.3534 0.158 Uiso 1 1 d G U . . .
O10 O 0.77537(8) 0.11780(7) 0.2106(2) 0.1336(18) Uani 1 1 d G . . . .
H10A H 0.7877 0.1343 0.1598 0.200 Uiso 1 1 d G U . . .
H10B H 0.7527 0.1170 0.2229 0.200 Uiso 1 1 d G U . . .
O12 O 0.75402(12) 0.91161(8) 0.8387(3) 0.1225(17) Uani 1 1 d G . . . .
H12A H 0.7545 0.9201 0.9013 0.184 Uiso 1 1 d G U . . .
H12B H 0.7563 0.9298 0.7948 0.184 Uiso 1 1 d G U . . .
O13 O 0.78539(11) 0.86284(7) 0.7840(3) 0.150(2) Uani 1 1 d G . . . .
H13A H 0.8032 0.8579 0.8117 0.225 Uiso 1 1 d G U . . .
H13B H 0.7899 0.8864 0.8038 0.225 Uiso 1 1 d G U . . .
O8 O 0.75469(6) 0.24994(6) 0.41544(16) 0.1378(19) Uani 1 1 d G . . . .
H8A H 0.7506 0.2272 0.3900 0.207 Uiso 1 1 d G U . . .
H8B H 0.7604 0.2672 0.3656 0.207 Uiso 1 1 d G U . . .
O6 O 0.64152(6) 0.17588(6) 0.3986(3) 0.1353(19) Uani 1 1 d DG . . . .
O11 O 0.78497(8) 0.06193(7) 0.2368(3) 0.157(2) Uani 1 1 d G . . . .
H11A H 0.8029 0.0696 0.2857 0.235 Uiso 1 1 d G U . . .
H11B H 0.7832 0.0410 0.2057 0.235 Uiso 1 1 d G U . . .
O7 O 0.68561(6) 0.26485(6) 0.4544(2) 0.189(3) Uani 1 1 d G . . . .
H7A H 0.6611 0.2567 0.4346 0.284 Uiso 1 1 d G U . . .
H7B H 0.6884 0.2721 0.5189 0.284 Uiso 1 1 d G U . . .
O9 O 0.83333(9) 0.16667(7) 0.1667(3) 0.233(6) Uani 1 2 d G . P . .
H9A H 0.8222 0.1443 0.1329 0.350 Uiso 0.5 1 d G U P . .
H9B H 0.8443 0.1635 0.2237 0.350 Uiso 0.5 1 d G U P . .
H6D H 0.641(3) 0.1991(15) 0.405(9) 0.24(5) Uiso 1 1 d D . . . .
H6E H 0.6148(8) 0.158(2) 0.390(10) 0.28(6) Uiso 1 1 d D . . . .
O14 O 0.6667 0.3333 0.555(6) 0.89(6) Uani 1 3 d S T P . .
O15 O 0.6667 0.3333 0.8333 0.62(5) Uani 1 6 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.056(3) . ?
Co1 N3 2.128(3) . ?
Co1 N2 2.132(3) . ?
Co1 N1 2.137(3) . ?
Co1 N5 2.148(3) . ?
Co1 N4 2.153(3) . ?
N4 C23 1.342(5) . ?
N4 C22 1.348(5) . ?
N1 C1 1.314(6) . ?
N1 C12 1.354(5) . ?
N3 C13 1.336(5) . ?
N3 C24 1.361(5) . ?
N2 C10 1.297(6) . ?
N2 C11 1.341(5) . ?
N5 C25 1.334(5) . ?
N5 C30 1.344(5) . ?
O1 C31 1.279(5) . ?
O2 C31 1.208(5) . ?
O3 C27 1.214(6) . ?
O4 C27 1.235(6) . ?
C11 C7 1.399(6) . ?
C11 C12 1.440(6) . ?
C12 C4 1.404(6) . ?
C7 C8 1.372(7) . ?
C7 C6 1.423(8) . ?
C10 C9 1.371(7) . ?
C10 H10 0.9300 . ?
C4 C3 1.389(7) . ?
C4 C5 1.436(7) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9300 . ?
C3 C2 1.338(8) . ?
C3 H3 0.9300 . ?
C9 C8 1.342(8) . ?
C9 H9 0.9300 . ?
C6 C5 1.349(8) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C22 C21 1.382(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.417(6) . ?
C23 C19 1.427(6) . ?
C24 C16 1.407(6) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C19 C20 1.392(7) . ?
C19 C18 1.413(6) . ?
C16 C15 1.401(7) . ?
C16 C17 1.458(7) . ?
C21 C20 1.374(7) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C17 C18 1.320(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C15 C14 1.347(7) . ?
C15 H15 0.9300 . ?
C30 C29 1.376(6) . ?
C30 C31 1.500(6) . ?
C25 C26 1.372(6) . ?
C25 H25 0.9300 . ?
C29 C28 1.380(7) . ?
C29 H29 0.9300 . ?
C26 C28 1.380(6) . ?
C26 C27 1.524(7) . ?
C28 H28 0.9300 . ?
C14 H14 0.9300 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8497 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?
O12 H12A 0.8501 . ?
O12 H12B 0.8503 . ?
O13 H13A 0.8508 . ?
O13 H13B 0.8497 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8499 . ?
O6 H6D 0.890(10) . ?
O6 H6E 0.888(10) . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8497 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
O9 H9A 0.8425 . ?
O9 H9B 0.8668 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N3 93.74(12) . . ?
O1 Co1 N2 98.72(12) . . ?
N3 Co1 N2 165.05(13) . . ?
O1 Co1 N1 87.14(12) . . ?
N3 Co1 N1 94.12(13) . . ?
N2 Co1 N1 78.38(13) . . ?
O1 Co1 N5 77.99(12) . . ?
N3 Co1 N5 94.53(12) . . ?
N2 Co1 N5 96.09(13) . . ?
N1 Co1 N5 163.24(13) . . ?
O1 Co1 N4 167.15(12) . . ?
N3 Co1 N4 76.99(13) . . ?
N2 Co1 N4 91.84(13) . . ?
N1 Co1 N4 102.23(13) . . ?
N5 Co1 N4 93.70(12) . . ?
C23 N4 C22 117.6(4) . . ?
C23 N4 Co1 113.7(3) . . ?
C22 N4 Co1 128.5(3) . . ?
C1 N1 C12 117.8(4) . . ?
C1 N1 Co1 129.3(3) . . ?
C12 N1 Co1 112.7(3) . . ?
C13 N3 C24 117.9(4) . . ?
C13 N3 Co1 127.8(3) . . ?
C24 N3 Co1 114.3(3) . . ?
C10 N2 C11 117.5(4) . . ?
C10 N2 Co1 129.3(3) . . ?
C11 N2 Co1 113.2(3) . . ?
C25 N5 C30 118.0(4) . . ?
C25 N5 Co1 130.2(3) . . ?
C30 N5 Co1 111.8(3) . . ?
C31 O1 Co1 118.2(3) . . ?
N2 C11 C7 122.2(4) . . ?
N2 C11 C12 118.0(4) . . ?
C7 C11 C12 119.8(4) . . ?
N1 C12 C4 122.5(4) . . ?
N1 C12 C11 117.7(4) . . ?
C4 C12 C11 119.8(4) . . ?
C8 C7 C11 117.1(5) . . ?
C8 C7 C6 123.3(5) . . ?
C11 C7 C6 119.6(5) . . ?
N2 C10 C9 124.5(5) . . ?
N2 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C3 C4 C12 116.4(5) . . ?
C3 C4 C5 125.5(5) . . ?
C12 C4 C5 118.0(5) . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C8 C9 C10 118.1(5) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C6 C5 C4 122.3(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N4 C22 C21 122.7(4) . . ?
N4 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N4 C23 C24 118.0(4) . . ?
N4 C23 C19 123.5(4) . . ?
C24 C23 C19 118.5(4) . . ?
N3 C24 C16 121.8(4) . . ?
N3 C24 C23 117.0(4) . . ?
C16 C24 C23 121.2(4) . . ?
N3 C13 C14 123.2(4) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C20 C19 C18 124.1(4) . . ?
C20 C19 C23 116.4(4) . . ?
C18 C19 C23 119.5(4) . . ?
C15 C16 C24 117.5(4) . . ?
C15 C16 C17 125.2(5) . . ?
C24 C16 C17 117.4(5) . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N5 C30 C29 121.9(4) . . ?
N5 C30 C31 116.6(4) . . ?
C29 C30 C31 121.4(4) . . ?
N5 C25 C26 124.3(4) . . ?
N5 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C25 C26 C28 116.8(4) . . ?
C25 C26 C27 119.5(4) . . ?
C28 C26 C27 123.7(4) . . ?
O3 C27 O4 126.9(6) . . ?
O3 C27 C26 117.8(5) . . ?
O4 C27 C26 115.3(6) . . ?
C29 C28 C26 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C26 C28 H28 119.8 . . ?
O2 C31 O1 125.6(4) . . ?
O2 C31 C30 119.3(4) . . ?
O1 C31 C30 115.1(4) . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
H5A O5 H5B 109.5 . . ?
H10A O10 H10B 109.5 . . ?
H12A O12 H12B 109.4 . . ?
H13A O13 H13B 109.4 . . ?
H8A O8 H8B 109.5 . . ?
H6D O6 H6E 99(2) . . ?
H11A O11 H11B 109.5 . . ?
H7A O7 H7B 109.5 . . ?
H9A O9 H9B 108.6 . . ?

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
C10 N2 C11 C7 1.0(6) . . . . ?
Co1 N2 C11 C7 -179.0(3) . . . . ?
C10 N2 C11 C12 179.9(4) . . . . ?
Co1 N2 C11 C12 -0.1(5) . . . . ?
C1 N1 C12 C4 -1.6(6) . . . . ?
Co1 N1 C12 C4 -176.2(3) . . . . ?
C1 N1 C12 C11 178.5(4) . . . . ?
Co1 N1 C12 C11 3.9(4) . . . . ?
N2 C11 C12 N1 -2.6(6) . . . . ?
C7 C11 C12 N1 176.3(4) . . . . ?
N2 C11 C12 C4 177.4(4) . . . . ?
C7 C11 C12 C4 -3.6(6) . . . . ?
N2 C11 C7 C8 -0.6(6) . . . . ?
C12 C11 C7 C8 -179.5(4) . . . . ?
N2 C11 C7 C6 179.5(4) . . . . ?
C12 C11 C7 C6 0.5(6) . . . . ?
C11 N2 C10 C9 -0.5(7) . . . . ?
Co1 N2 C10 C9 179.5(4) . . . . ?
N1 C12 C4 C3 1.7(6) . . . . ?
C11 C12 C4 C3 -178.4(4) . . . . ?
N1 C12 C4 C5 -175.8(4) . . . . ?
C11 C12 C4 C5 4.1(6) . . . . ?
C12 N1 C1 C2 0.2(7) . . . . ?
Co1 N1 C1 C2 173.8(4) . . . . ?
C12 C4 C3 C2 -0.4(8) . . . . ?
C5 C4 C3 C2 176.9(5) . . . . ?
N2 C10 C9 C8 -0.3(8) . . . . ?
C8 C7 C6 C5 -178.1(5) . . . . ?
C11 C7 C6 C5 1.9(8) . . . . ?
C10 C9 C8 C7 0.8(8) . . . . ?
C11 C7 C8 C9 -0.3(7) . . . . ?
C6 C7 C8 C9 179.6(5) . . . . ?
C4 C3 C2 C1 -0.9(8) . . . . ?
N1 C1 C2 C3 1.0(8) . . . . ?
C7 C6 C5 C4 -1.3(8) . . . . ?
C3 C4 C5 C6 -178.9(5) . . . . ?
C12 C4 C5 C6 -1.7(8) . . . . ?
C23 N4 C22 C21 -0.5(6) . . . . ?
Co1 N4 C22 C21 174.5(3) . . . . ?
C22 N4 C23 C24 178.6(4) . . . . ?
Co1 N4 C23 C24 2.9(4) . . . . ?
C22 N4 C23 C19 -1.2(6) . . . . ?
Co1 N4 C23 C19 -176.9(3) . . . . ?
C13 N3 C24 C16 -0.3(6) . . . . ?
Co1 N3 C24 C16 -179.9(3) . . . . ?
C13 N3 C24 C23 178.9(4) . . . . ?
Co1 N3 C24 C23 -0.7(4) . . . . ?
N4 C23 C24 N3 -1.5(5) . . . . ?
C19 C23 C24 N3 178.3(4) . . . . ?
N4 C23 C24 C16 177.7(4) . . . . ?
C19 C23 C24 C16 -2.5(6) . . . . ?
C24 N3 C13 C14 0.6(6) . . . . ?
Co1 N3 C13 C14 -179.8(4) . . . . ?
N4 C23 C19 C20 2.4(6) . . . . ?
C24 C23 C19 C20 -177.4(4) . . . . ?
N4 C23 C19 C18 -178.5(4) . . . . ?
C24 C23 C19 C18 1.7(6) . . . . ?
N3 C24 C16 C15 -0.6(6) . . . . ?
C23 C24 C16 C15 -179.7(4) . . . . ?
N3 C24 C16 C17 -179.9(4) . . . . ?
C23 C24 C16 C17 1.0(6) . . . . ?
N4 C22 C21 C20 0.7(7) . . . . ?
C22 C21 C20 C19 0.6(8) . . . . ?
C18 C19 C20 C21 178.9(5) . . . . ?
C23 C19 C20 C21 -2.1(7) . . . . ?
C15 C16 C17 C18 -177.7(5) . . . . ?
C24 C16 C17 C18 1.5(7) . . . . ?
C16 C17 C18 C19 -2.4(8) . . . . ?
C20 C19 C18 C17 179.7(5) . . . . ?
C23 C19 C18 C17 0.7(8) . . . . ?
C24 C16 C15 C14 1.1(7) . . . . ?
C17 C16 C15 C14 -179.6(5) . . . . ?
C25 N5 C30 C29 -0.2(6) . . . . ?
Co1 N5 C30 C29 177.6(3) . . . . ?
C25 N5 C30 C31 -179.9(3) . . . . ?
Co1 N5 C30 C31 -2.1(4) . . . . ?
C30 N5 C25 C26 2.1(6) . . . . ?
Co1 N5 C25 C26 -175.1(3) . . . . ?
N5 C30 C29 C28 -1.6(7) . . . . ?
C31 C30 C29 C28 178.1(4) . . . . ?
N5 C25 C26 C28 -2.1(7) . . . . ?
N5 C25 C26 C27 179.1(4) . . . . ?
C25 C26 C27 O3 25.7(7) . . . . ?
C28 C26 C27 O3 -153.0(5) . . . . ?
C25 C26 C27 O4 -156.4(5) . . . . ?
C28 C26 C27 O4 24.8(7) . . . . ?
C30 C29 C28 C26 1.6(7) . . . . ?
C25 C26 C28 C29 0.2(7) . . . . ?
C27 C26 C28 C29 178.9(4) . . . . ?
Co1 O1 C31 O2 -174.3(4) . . . . ?
Co1 O1 C31 C30 5.7(4) . . . . ?
N5 C30 C31 O2 177.8(4) . . . . ?
C29 C30 C31 O2 -1.9(6) . . . . ?
N5 C30 C31 O1 -2.1(5) . . . . ?
C29 C30 C31 O1 178.2(4) . . . . ?
C16 C15 C14 C13 -0.9(8) . . . . ?
N3 C13 C14 C15 0.0(8) . . . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.081



####################################################################### 
# 
# 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_bsznphenpdc
_database_code_depnum_ccdc_archive 'CCDC 2002911'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit Kr. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_vrf_SHFSU01_bsznphenpdc         
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given  11.250
Additional refinement cycles may be required.
RESPONSE: High value for the largest parameter shift/s.u. arises
due to improper convergence of the refinement. As indicated
below this diffraction measurements was collected on a crystal
using Mo K alfa X ray source and reflections at high 2 Theta
angles that are needed to collect high resolution copper data
are missing. Therefore additional cycles of refinement that are
usually sufficient to achieve adequate convergence is found
ineffective in this structure because the structure is based
on a poorly behaved disordered structure with large number of
lattice labile water molecules. 
;
_vrf_PLAT080_bsznphenpdc         
;
PROBLEM: Maximum Shift/Error ......................11.25 Why ?        
RESPONSE: Explained above. 
;
_vrf_PLAT420_bsznphenpdc         
;
PROBLEM: D-H Without Acceptor O10 --H10A   Please Check       
RESPONSE: Hydrogens are located from electron density map and
used DFIX, DANG commands to fix its location. It is not appropriate
to locate the exact position of hydrogens in presence of heavy
metal atom. So H atom is likely to be wrongly
oriented and missing an appropriate acceptor atom. 
;
_vrf_PLAT260_bsznphenpdc         
;
PROBLEM: Large Average Ueq of Residue Including  O15  0.430 Check       
RESPONSE: Due to associated thermal disorder 
;
_vrf_PLAT306_bsznphenpdc         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O13 Check       
RESPONSE: Hydrogen atoms could not be located from electron density
maps and did not fix it due to thermal disorder in oxygen atom.
;
_vrf_PLAT417_bsznphenpdc         
;
PROBLEM: Short Inter D-H..H-D   H5A  ..H6B         2.01 Ang.  
           x,y,z  =      1_555 Check     
RESPONSE: Stated under PLAT420 alert
;
_vrf_PLAT430_bsznphenpdc         
;
PROBLEM: Short Inter D...A Contact  O15..O15  .  1.84 Ang.  
  4/3-x,2/3-y,2/3-z  =     16_655 Check      
RESPONSE: O15 is sitting in a special position by symmetry
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C31H19N5O4Zn,9(H2O)
_chemical_formula_sum            'C31 H35 N5 O13 Zn'
_chemical_formula_weight         751.01

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   37.6663(7)
_cell_length_b                   37.6663(7)
_cell_length_c                   12.7165(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15624.4(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             7020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.779
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54476
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.081
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6818
_reflns_number_gt                4421
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²+0.8969P] 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         6818
_refine_ls_number_parameters     444
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2068
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_restrained_S_all      0.914
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.166

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
O5 O 0.87462(6) 0.37303(6) 0.81611(15) 0.0999(13) Uani 1 1 d G . . . .
H5A H 0.8969 0.3958 0.8193 0.150 Uiso 1 1 d G U . . .
H5B H 0.8793 0.3536 0.8294 0.150 Uiso 1 1 d G U . . .
O6 O 0.91215(9) 0.42118(9) 0.9931(2) 0.1220(17) Uani 1 1 d G . . . .
H6A H 0.8928 0.4042 1.0323 0.183 Uiso 1 1 d G U . . .
H6B H 0.9231 0.4090 0.9621 0.183 Uiso 1 1 d G U . . .
O7 O 0.79769(6) 0.30741(6) 0.76574(19) 0.1307(18) Uani 1 1 d G . . . .
H7A H 0.8165 0.3021 0.7821 0.196 Uiso 1 1 d G U . . .
H7B H 0.7823 0.2906 0.7190 0.196 Uiso 1 1 d G U . . .
O8 O 0.83842(9) 0.42149(7) 0.74782(19) 0.1211(16) Uani 1 1 d G . . . .
H8A H 0.8175 0.4087 0.7872 0.182 Uiso 1 1 d G U . . .
H8B H 0.8574 0.4172 0.7688 0.182 Uiso 1 1 d G U . . .
O9 O 0.89110(11) 0.21566(10) 0.6237(3) 0.143(2) Uani 1 1 d G . . . .
H9A H 0.8923 0.2020 0.5720 0.214 Uiso 1 1 d G U . . .
H9B H 0.8882 0.2353 0.6010 0.214 Uiso 1 1 d G U . . .
O10 O 0.80498(8) 0.25659(7) 0.6165(2) 0.142(2) Uani 1 1 d G . . . .
H10A H 0.7878 0.2536 0.5690 0.212 Uiso 1 1 d G U . . .
H10B H 0.7956 0.2347 0.6525 0.212 Uiso 1 1 d G U . . .
O11 O 0.88092(9) 0.27181(8) 0.5975(2) 0.154(2) Uani 1 1 d DG . . . .
O12 O 0.73775(11) 0.42284(12) 0.9571(3) 0.180(3) Uani 1 1 d G . . . .
H12A H 0.7207 0.4179 0.9077 0.270 Uiso 1 1 d G U . . .
H12B H 0.7332 0.4351 1.0068 0.270 Uiso 1 1 d G U . . .
Zn1 Zn 0.86674(2) 0.31473(2) 0.21044(3) 0.0468(2) Uani 1 1 d . . . . .
N3 N 0.82632(10) 0.33661(10) 0.1606(3) 0.0512(8) Uani 1 1 d . . . . .
N5 N 0.82498(10) 0.25207(10) 0.2654(2) 0.0488(8) Uani 1 1 d . . . . .
N1 N 0.92134(10) 0.31418(10) 0.2638(2) 0.0476(8) Uani 1 1 d . . . . .
N4 N 0.85686(10) 0.27800(10) 0.0724(2) 0.0503(8) Uani 1 1 d . . . . .
N2 N 0.85893(10) 0.34151(10) 0.3535(3) 0.0536(9) Uani 1 1 d . . . . .
O3 O 0.91408(9) 0.36788(8) 0.1416(2) 0.0544(7) Uani 1 1 d . . . . .
O4 O 0.98126(10) 0.40387(12) 0.1152(3) 0.0842(11) Uani 1 1 d . . . . .
O2 O 0.99012(15) 0.24841(13) 0.3993(4) 0.1072(14) Uani 1 1 d . . . . .
O1 O 0.93300(15) 0.23716(13) 0.4764(4) 0.0988(13) Uani 1 1 d . . . . .
C1 C 0.95101(13) 0.37556(13) 0.1538(3) 0.0514(10) Uani 1 1 d . . . . .
C2 C 0.95563(12) 0.34530(12) 0.2228(3) 0.0465(9) Uani 1 1 d . . . . .
C6 C 0.92474(14) 0.28719(13) 0.3240(3) 0.0549(10) Uani 1 1 d . . . . .
H6 H 0.9010 0.2663 0.3542 0.066 Uiso 1 1 calc R U . . .
C3 C 0.99393(14) 0.35002(15) 0.2418(4) 0.0639(12) Uani 1 1 d . . . . .
H3 H 1.0174 0.3723 0.2142 0.077 Uiso 1 1 calc R U . . .
C7 C 0.9613(2) 0.25462(17) 0.4130(4) 0.0743(15) Uani 1 1 d . . . . .
C5 C 0.96139(14) 0.28811(13) 0.3447(4) 0.0584(11) Uani 1 1 d . . . . .
C4 C 0.99683(16) 0.32091(17) 0.3027(4) 0.0703(13) Uani 1 1 d . . . . .
H4 H 1.0223 0.3233 0.3155 0.084 Uiso 1 1 calc R U . . .
C8 C 0.80966(13) 0.23927(15) 0.3624(4) 0.0618(12) Uani 1 1 d . . . . .
H8 H 0.8156 0.2589 0.4143 0.074 Uiso 1 1 calc R U . . .
C19 C 0.81520(12) 0.22316(12) 0.1906(3) 0.0463(9) Uani 1 1 d . . . . .
C18 C 0.83201(12) 0.23733(13) 0.0868(3) 0.0491(10) Uani 1 1 d . . . . .
C11 C 0.79017(13) 0.18090(13) 0.2099(4) 0.0584(11) Uani 1 1 d . . . . .
C17 C 0.87187(14) 0.29089(15) -0.0229(3) 0.0607(11) Uani 1 1 d . . . . .
H17 H 0.8888 0.3189 -0.0334 0.073 Uiso 1 1 calc R U . . .
C14 C 0.82194(14) 0.20827(15) 0.0049(4) 0.0618(12) Uani 1 1 d . . . . .
C9 C 0.78550(15) 0.19844(16) 0.3888(4) 0.0720(14) Uani 1 1 d . . . . .
H9 H 0.7759 0.1909 0.4572 0.086 Uiso 1 1 calc R U . . .
C10 C 0.77573(15) 0.16883(15) 0.3123(4) 0.0721(13) Uani 1 1 d . . . . .
H10 H 0.7597 0.1412 0.3289 0.087 Uiso 1 1 calc R U . . .
C15 C 0.83932(17) 0.22397(17) -0.0930(4) 0.0748(14) Uani 1 1 d . . . . .
H15 H 0.8341 0.2061 -0.1490 0.090 Uiso 1 1 calc R U . . .
C12 C 0.78122(16) 0.15282(15) 0.1247(5) 0.0757(15) Uani 1 1 d . . . . .
H12 H 0.7648 0.1248 0.1368 0.091 Uiso 1 1 calc R U . . .
C13 C 0.79586(16) 0.16589(16) 0.0289(5) 0.0745(14) Uani 1 1 d . . . . .
H13 H 0.7889 0.1467 -0.0247 0.089 Uiso 1 1 calc R U . . .
C31 C 0.81821(12) 0.35635(12) 0.2383(3) 0.0503(10) Uani 1 1 d . . . . .
C30 C 0.83511(13) 0.35832(12) 0.3401(3) 0.0512(10) Uani 1 1 d . . . . .
C29 C 0.87454(15) 0.34274(14) 0.4476(3) 0.0634(12) Uani 1 1 d . . . . .
H29 H 0.8913 0.3313 0.4563 0.076 Uiso 1 1 calc R U . . .
C23 C 0.79419(15) 0.37535(15) 0.2214(4) 0.0692(13) Uani 1 1 d . . . . .
C26 C 0.82526(15) 0.37622(14) 0.4251(4) 0.0662(13) Uani 1 1 d . . . . .
C20 C 0.81184(14) 0.33608(15) 0.0648(4) 0.0644(12) Uani 1 1 d . . . . .
H20 H 0.8179 0.3233 0.0109 0.077 Uiso 1 1 calc R U . . .
C22 C 0.77994(18) 0.37374(19) 0.1181(5) 0.0863(17) Uani 1 1 d . . . . .
H22 H 0.7649 0.3865 0.1022 0.104 Uiso 1 1 calc R U . . .
C28 C 0.86676(18) 0.36038(16) 0.5335(4) 0.0772(15) Uani 1 1 d . . . . .
H28 H 0.8784 0.3610 0.5985 0.093 Uiso 1 1 calc R U . . .
C27 C 0.84227(19) 0.37665(16) 0.5222(4) 0.0797(15) Uani 1 1 d . . . . .
H27 H 0.8367 0.3883 0.5799 0.096 Uiso 1 1 calc R U . . .
C25 C 0.80002(18) 0.39371(16) 0.4056(5) 0.0851(17) Uani 1 1 d . . . . .
H25 H 0.7935 0.4057 0.4607 0.102 Uiso 1 1 calc R U . . .
C21 C 0.78810(18) 0.35373(19) 0.0419(5) 0.0837(16) Uani 1 1 d . . . . .
H21 H 0.7778 0.3518 -0.0256 0.100 Uiso 1 1 calc R U . . .
C24 C 0.78534(18) 0.39324(16) 0.3078(6) 0.0833(16) Uani 1 1 d . . . . .
H24 H 0.7690 0.4050 0.2974 0.100 Uiso 1 1 calc R U . . .
C16 C 0.86368(16) 0.26482(18) -0.1080(4) 0.0744(14) Uani 1 1 d . . . . .
H16 H 0.8747 0.2752 -0.1739 0.089 Uiso 1 1 calc R U . . .
O13 O 0.8333 0.1667 0.6667 0.243(6) Uani 1 2 d S . P . .
O14 O 0.6667 0.3333 0.034(4) 0.278(18) Uani 0.5001 3 d S T P . .
O15 O 0.6667 0.3333 0.261(2) 0.427(18) Uani 1 3 d S T P . .
H11D H 0.9086(6) 0.292(2) 0.622(6) 0.28(3) Uiso 1 1 d D . . . .
H11E H 0.880(2) 0.276(5) 0.529(4) 0.45(12) Uiso 1 1 d 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
O5 H5A 0.8502 . ?
O5 H5B 0.8502 . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8504 . ?
O7 H7A 0.8503 . ?
O7 H7B 0.8499 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8499 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8496 . ?
O11 H11D 0.98(2) . ?
O11 H11E 0.892(11) . ?
O12 H12A 0.8503 . ?
O12 H12B 0.8499 . ?
Zn1 O3 2.094(3) . ?
Zn1 N4 2.149(3) . ?
Zn1 N3 2.157(3) . ?
Zn1 N2 2.170(3) . ?
Zn1 N1 2.176(3) . ?
Zn1 N5 2.196(3) . ?
N3 C20 1.330(6) . ?
N3 C31 1.361(5) . ?
N5 C8 1.345(5) . ?
N5 C19 1.352(5) . ?
N1 C6 1.329(5) . ?
N1 C2 1.342(5) . ?
N4 C17 1.322(5) . ?
N4 C18 1.350(5) . ?
N2 C29 1.324(6) . ?
N2 C30 1.343(5) . ?
O3 C1 1.281(5) . ?
O4 C1 1.209(5) . ?
O2 C7 1.231(7) . ?
O1 C7 1.232(7) . ?
C1 C2 1.516(6) . ?
C2 C3 1.384(6) . ?
C6 C5 1.388(6) . ?
C6 H6 0.9300 . ?
C3 C4 1.391(7) . ?
C3 H3 0.9300 . ?
C7 C5 1.530(7) . ?
C5 C4 1.394(7) . ?
C4 H4 0.9300 . ?
C8 C9 1.380(7) . ?
C8 H8 0.9300 . ?
C19 C11 1.408(6) . ?
C19 C18 1.445(6) . ?
C18 C14 1.418(6) . ?
C11 C10 1.396(7) . ?
C11 C12 1.432(7) . ?
C17 C16 1.389(6) . ?
C17 H17 0.9300 . ?
C14 C15 1.394(7) . ?
C14 C13 1.428(7) . ?
C9 C10 1.384(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C15 C16 1.354(7) . ?
C15 H15 0.9300 . ?
C12 C13 1.327(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C31 C23 1.423(6) . ?
C31 C30 1.428(6) . ?
C30 C26 1.418(6) . ?
C29 C28 1.384(7) . ?
C29 H29 0.9300 . ?
C23 C22 1.409(8) . ?
C23 C24 1.413(8) . ?
C26 C27 1.387(7) . ?
C26 C25 1.423(8) . ?
C20 C21 1.386(7) . ?
C20 H20 0.9300 . ?
C22 C21 1.354(8) . ?
C22 H22 0.9300 . ?
C28 C27 1.346(8) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C25 C24 1.358(8) . ?
C25 H25 0.9300 . ?
C21 H21 0.9300 . ?
C24 H24 0.9300 . ?
C16 H16 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
H5A O5 H5B 109.4 . . ?
H6A O6 H6B 109.4 . . ?
H7A O7 H7B 109.4 . . ?
H8A O8 H8B 109.5 . . ?
H9A O9 H9B 109.5 . . ?
H10A O10 H10B 109.5 . . ?
H11D O11 H11E 106(3) . . ?
H12A O12 H12B 109.5 . . ?
O3 Zn1 N4 93.71(12) . . ?
O3 Zn1 N3 86.45(12) . . ?
N4 Zn1 N3 94.46(13) . . ?
O3 Zn1 N2 98.89(12) . . ?
N4 Zn1 N2 164.53(13) . . ?
N3 Zn1 N2 77.49(13) . . ?
O3 Zn1 N1 77.43(11) . . ?
N4 Zn1 N1 96.26(13) . . ?
N3 Zn1 N1 161.14(13) . . ?
N2 Zn1 N1 95.23(13) . . ?
O3 Zn1 N5 166.13(12) . . ?
N4 Zn1 N5 76.57(12) . . ?
N3 Zn1 N5 103.96(13) . . ?
N2 Zn1 N5 92.40(12) . . ?
N1 Zn1 N5 93.61(12) . . ?
C20 N3 C31 118.1(4) . . ?
C20 N3 Zn1 128.7(3) . . ?
C31 N3 Zn1 112.9(3) . . ?
C8 N5 C19 117.5(4) . . ?
C8 N5 Zn1 128.8(3) . . ?
C19 N5 Zn1 113.7(2) . . ?
C6 N1 C2 118.2(4) . . ?
C6 N1 Zn1 129.8(3) . . ?
C2 N1 Zn1 111.8(2) . . ?
C17 N4 C18 117.9(4) . . ?
C17 N4 Zn1 127.4(3) . . ?
C18 N4 Zn1 114.7(3) . . ?
C29 N2 C30 119.2(4) . . ?
C29 N2 Zn1 127.8(3) . . ?
C30 N2 Zn1 113.0(3) . . ?
C1 O3 Zn1 118.3(3) . . ?
O4 C1 O3 126.0(4) . . ?
O4 C1 C2 119.1(4) . . ?
O3 C1 C2 114.9(4) . . ?
N1 C2 C3 122.1(4) . . ?
N1 C2 C1 117.3(3) . . ?
C3 C2 C1 120.6(4) . . ?
N1 C6 C5 124.4(4) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.5 . . ?
O2 C7 O1 126.9(6) . . ?
O2 C7 C5 116.0(6) . . ?
O1 C7 C5 117.1(5) . . ?
C6 C5 C4 116.7(4) . . ?
C6 C5 C7 119.7(5) . . ?
C4 C5 C7 123.6(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.3 . . ?
N5 C8 C9 123.2(4) . . ?
N5 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
N5 C19 C11 123.1(4) . . ?
N5 C19 C18 116.9(3) . . ?
C11 C19 C18 120.0(4) . . ?
N4 C18 C14 122.9(4) . . ?
N4 C18 C19 118.0(3) . . ?
C14 C18 C19 119.1(4) . . ?
C10 C11 C19 117.6(4) . . ?
C10 C11 C12 123.7(4) . . ?
C19 C11 C12 118.7(4) . . ?
N4 C17 C16 123.5(5) . . ?
N4 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C15 C14 C18 116.2(5) . . ?
C15 C14 C13 125.5(4) . . ?
C18 C14 C13 118.4(5) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.3 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 122.5(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.8 . . ?
N3 C31 C23 122.5(4) . . ?
N3 C31 C30 118.1(4) . . ?
C23 C31 C30 119.3(4) . . ?
N2 C30 C26 121.6(4) . . ?
N2 C30 C31 118.4(4) . . ?
C26 C30 C31 120.0(4) . . ?
N2 C29 C28 122.2(5) . . ?
N2 C29 H29 118.9 . . ?
C28 C29 H29 118.8 . . ?
C22 C23 C24 124.8(5) . . ?
C22 C23 C31 116.3(5) . . ?
C24 C23 C31 118.9(5) . . ?
C27 C26 C30 117.0(5) . . ?
C27 C26 C25 124.1(5) . . ?
C30 C26 C25 118.8(5) . . ?
N3 C20 C21 122.9(5) . . ?
N3 C20 H20 118.5 . . ?
C21 C20 H20 118.6 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C27 C28 C29 119.5(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.7 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.4 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C15 C16 C17 118.6(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.103



